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BSE-PES/Data/diatomics/N2/QZ/n2_n2-17.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 18:36:37 2020
Host name : nazare051.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.85000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.666221 0.000000 1.000000 0.000000
IC 5.666221 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89191.55 MHz ( 2.975110 cm-1)
@ Nuclear repulsion energy : 28.823529411765 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.36 seconds
Total CPU time used in HERMIT: 2.55 seconds
Total wall time used in HERMIT: 0.65 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.760481 -1.421138 -0.420211
Huckel EHT eigenvalues for symmetry : 2
-0.690547
Huckel EHT eigenvalues for symmetry : 3
-0.690547
Huckel EHT eigenvalues for symmetry : 5
-15.721228 -0.794022 -0.160519
Huckel EHT eigenvalues for symmetry : 6
-0.326853
Huckel EHT eigenvalues for symmetry : 7
-0.326853
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -108.288178592 4.19D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.996800
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.817965403 9.99D-01 -5.30D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.972076
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.848717271 1.60D-01 -3.08D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983226
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.850618273 3.57D-02 -1.90D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982732
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.850732907 4.30D-03 -1.15D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982976
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.850734990 4.62D-04 -2.08D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982968
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.850735010 6.92D-05 -2.00D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982973
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.850735011 1.03D-05 -5.72D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982973
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.850735011 7.74D-07 -1.23D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.850735010839 7.74D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.61020492 -1.61157146 -0.65013040 0.29446835 0.38916979
0.77152769 1.07055180 1.23551555 1.63554151 2.54309320
2.60136983 3.04811347 3.08070909 3.44053298 5.00048723
6.66250456 6.80350939 7.27105462 7.41799896 8.87330312
9.03500504 9.17877326 9.32720160
2 B3u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710
2.77568964 3.13179782 3.82035999 6.81874141 7.32098621
8.53987508 8.68412231 8.76067658 10.72887716 12.90123134
26.09687678
3 B2u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710
2.77568964 3.13179782 3.82035999 6.81874141 7.32098621
8.53987508 8.68412231 8.76067658 10.72887716 12.90123134
26.09687678
4 B1g 0.77152769 2.54309320 3.08070909 6.80350939 7.41799896
8.87330312 9.17877326 10.40597399
5 B1u -15.59518475 -0.70896068 0.27931940 0.61024184 0.98592916
1.16840569 1.40656770 1.90242314 2.67170687 3.02268840
3.49705327 3.61664571 4.05907930 4.62137498 6.51829194
7.32265342 7.56618734 8.14698757 8.61991042 9.78061842
10.03955458 11.68416913
6 B2g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596
3.05981697 3.51707377 5.39469170 7.88053098 8.61807566
8.89878281 9.21154678 10.28440112 14.15770698 19.39236801
27.36098158
7 B3g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596
3.05981697 3.51707377 5.39469170 7.88053098 8.61807566
8.89878281 9.21154678 10.28440112 14.15770698 19.39236801
27.36098158
8 Au 1.16840569 3.02268840 4.05907930 7.56618734 8.14698757
9.78061842 11.72263962 13.10289757
E(LUMO) : 0.24381366 au (symmetry 7)
- E(HOMO) : -0.65013040 au (symmetry 1)
------------------------------------------
gap : 0.89394407 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.533 0.291
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.850735010839
@ Nuclear repulsion: 28.823529411765
@ Electronic energy: -137.674264422603
@ Final gradient norm: 0.000000774279
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7085 -0.0175 0.0040 0.0933 -0.0120 0.0000 -0.1395
2 N :s 0.0126 0.7053 0.2082 0.1286 0.0051 0.0000 -0.8827
3 N :s -0.0001 -0.0024 -0.0247 -0.8373 0.5305 0.0000 2.3069
4 N :s -0.0037 -0.1455 0.0761 -0.1471 0.2703 -0.0000 -0.3285
5 N :s -0.0041 -0.1596 0.2257 3.1104 -0.5913 -0.0000 -3.0105
6 N :pz -0.0101 -0.4784 0.7365 -0.1954 -0.1491 0.0000 0.1729
7 N :pz 0.0030 0.0102 -0.0027 0.2440 0.3582 0.0000 -0.0167
8 N :pz 0.0052 0.1820 -0.1536 -1.0202 -1.8065 0.0000 -0.7562
9 N :pz 0.0024 0.1062 -0.0834 0.1501 2.2074 0.0000 1.8818
10 N :dxx -0.0007 -0.0013 0.0016 -0.0312 0.0085 -0.0801 0.0630
11 N :dyy -0.0007 -0.0013 0.0016 -0.0312 0.0085 0.0801 0.0630
12 N :dzz -0.0002 0.0093 -0.0068 -0.0270 -0.0022 0.0000 -0.0053
13 N :dxx -0.0007 -0.0077 0.0055 -0.0542 0.0121 0.3506 0.1142
14 N :dyy -0.0007 -0.0077 0.0055 -0.0542 0.0121 -0.3506 0.1142
15 N :dzz 0.0007 0.0081 -0.0081 -0.0837 0.1078 -0.0000 0.3650
16 N :dxx -0.0001 -0.0011 -0.0099 -0.5833 0.2739 -0.3155 1.2664
17 N :dyy -0.0001 -0.0011 -0.0099 -0.5833 0.2739 0.3155 1.2664
18 N :dzz 0.0000 0.0040 -0.0127 -0.5904 -0.1364 0.0000 -0.1817
19 N :fxxz 0.0001 0.0003 -0.0012 0.0077 0.0142 0.0024 0.0061
20 N :fyyz 0.0001 0.0003 -0.0012 0.0077 0.0142 -0.0024 0.0061
21 N :fzzz -0.0002 -0.0023 0.0015 0.0055 0.0102 -0.0000 0.0080
22 N :fxxz -0.0001 -0.0058 0.0052 0.1125 0.1826 -0.0013 0.0344
23 N :fyyz -0.0001 -0.0058 0.0052 0.1125 0.1826 0.0013 0.0344
24 N :fzzz -0.0002 -0.0073 0.0061 0.1059 0.2620 -0.0000 0.2669
25 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 -0.0336 0.0243
26 N :g500 -0.0001 0.0007 -0.0006 -0.0192 0.0106 -0.0000 0.0487
27 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 -0.0355 0.0188
28 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 0.0336 0.0243
29 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 0.0355 0.0188
30 N :g500 -0.0001 0.0009 -0.0008 -0.0052 -0.0080 0.0000 -0.0233
Orbital 8 9 10 11 12 13
1 N :s 0.1897 0.0562 -0.0000 0.2003 0.3700 -0.0000
2 N :s 1.0820 0.2635 -0.0000 0.5024 0.8889 -0.0000
3 N :s -0.8871 0.8590 -0.0000 -5.3284 -3.0768 -0.0000
4 N :s 2.7589 5.1304 0.0000 5.3632 6.7707 0.0000
5 N :s 2.0119 -0.9800 0.0000 2.2274 2.0237 0.0000
6 N :pz 0.5030 -0.3752 0.0000 0.0752 -0.3591 0.0000
7 N :pz 0.2973 -4.5065 -0.0000 -0.8058 0.1051 0.0000
8 N :pz -1.7814 17.2328 0.0000 4.6935 -1.5712 -0.0000
9 N :pz 1.2196 0.7584 -0.0000 -1.5123 0.7246 0.0000
10 N :dxx -0.0463 -0.0036 0.1491 -0.0967 -0.1342 0.1205
11 N :dyy -0.0463 -0.0036 -0.1491 -0.0967 -0.1342 -0.1205
12 N :dzz -0.0862 -0.0990 -0.0000 -0.0353 -0.1786 -0.0000
13 N :dxx -0.1004 -0.1062 -0.9844 -0.2351 -0.3241 -0.8583
14 N :dyy -0.1004 -0.1062 0.9844 -0.2351 -0.3241 0.8583
15 N :dzz 0.0904 0.7389 0.0000 -0.8907 0.0949 0.0000
16 N :dxx -0.5183 0.6568 0.2397 -1.2828 -0.8522 0.1525
17 N :dyy -0.5183 0.6568 -0.2397 -1.2828 -0.8522 -0.1525
18 N :dzz -1.8546 -2.9649 -0.0000 0.0361 -1.8273 -0.0000
19 N :fxxz 0.0171 -0.0809 -0.0152 -0.0437 0.0282 0.0342
20 N :fyyz 0.0171 -0.0809 0.0152 -0.0437 0.0282 -0.0342
21 N :fzzz 0.0158 -0.0533 0.0000 -0.0327 0.0326 0.0000
22 N :fxxz 0.1943 -1.8191 0.1848 -0.5099 0.2509 -0.2946
23 N :fyyz 0.1943 -1.8191 -0.1848 -0.5099 0.2509 0.2946
24 N :fzzz 0.3739 -1.4250 -0.0000 -1.0756 0.5947 0.0000
25 N :g500 -0.0113 0.0080 0.0735 -0.0480 -0.0363 0.0554
26 N :g500 -0.0226 0.0160 0.0000 -0.0960 -0.0726 0.0000
27 N :g500 -0.0401 -0.0390 0.0794 -0.0372 -0.1024 0.0533
28 N :g500 -0.0113 0.0080 -0.0735 -0.0480 -0.0363 -0.0554
29 N :g500 -0.0401 -0.0390 -0.0794 -0.0372 -0.1024 -0.0533
30 N :g500 -0.0441 -0.1143 -0.0000 0.0445 -0.0966 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703
2 N :px -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970
3 N :px -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232
4 N :px -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496
5 N :dxz -0.0104 0.0058 -0.1655 0.0538 0.0000 -0.2833 0.0352
6 N :dxz -0.0359 0.0162 0.7880 -0.3805 -0.0000 2.3682 -0.2209
7 N :dxz -0.0243 0.0076 -1.0032 0.2993 0.0000 -0.9476 0.2163
8 N :fxxx 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706
9 N :fxyy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706
10 N :fxzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898
11 N :fxxx -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069
12 N :fxyy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069
13 N :fxzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732
14 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131
15 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131
16 N :g500 -0.0004 0.0010 -0.0847 0.0356 0.0000 -0.2002 0.0254
Orbital 8 9 10 11
1 N :px 0.2864 -0.0000 0.2023 2.1875
2 N :px 0.8670 0.0000 -0.2948 -0.8918
3 N :px -0.7828 0.0000 2.1958 -1.9462
4 N :px -0.0888 0.0000 -0.2196 -0.4557
5 N :dxz 0.0602 0.0000 1.5431 -0.3465
6 N :dxz -0.4420 0.0000 -6.7489 2.8169
7 N :dxz 0.7314 0.0000 0.8549 -0.5423
8 N :fxxx -0.0073 0.0227 0.0109 0.0085
9 N :fxyy -0.0073 -0.0681 0.0109 0.0085
10 N :fxzz 0.0809 -0.0000 0.0050 -0.5053
11 N :fxxx 0.3030 -0.0297 -0.2644 0.0159
12 N :fxyy 0.3030 0.0891 -0.2644 0.0159
13 N :fxzz -0.7869 -0.0000 -0.5241 0.6996
14 N :g500 0.0142 -0.1218 0.5408 -0.2401
15 N :g500 0.0142 0.3654 0.5408 -0.2401
16 N :g500 0.0595 -0.0000 0.8876 -0.4247
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703
2 N :py -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970
3 N :py -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232
4 N :py -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496
5 N :dyz -0.0104 0.0058 -0.1655 0.0538 -0.0000 -0.2833 0.0352
6 N :dyz -0.0359 0.0162 0.7880 -0.3805 0.0000 2.3682 -0.2209
7 N :dyz -0.0243 0.0076 -1.0032 0.2993 -0.0000 -0.9476 0.2163
8 N :fxxy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706
9 N :fyyy 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706
10 N :fyzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898
11 N :fxxy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069
12 N :fyyy -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069
13 N :fyzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732
14 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131
15 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131
16 N :g500 -0.0004 0.0010 -0.0847 0.0356 -0.0000 -0.2002 0.0254
Orbital 8 9 10 11
1 N :py 0.2864 -0.0000 0.2023 2.1875
2 N :py 0.8670 0.0000 -0.2948 -0.8918
3 N :py -0.7828 0.0000 2.1958 -1.9462
4 N :py -0.0888 0.0000 -0.2196 -0.4557
5 N :dyz 0.0602 0.0000 1.5431 -0.3465
6 N :dyz -0.4420 -0.0000 -6.7489 2.8169
7 N :dyz 0.7314 0.0000 0.8549 -0.5423
8 N :fxxy -0.0073 -0.0681 0.0109 0.0085
9 N :fyyy -0.0073 0.0227 0.0109 0.0085
10 N :fyzz 0.0809 0.0000 0.0050 -0.5053
11 N :fxxy 0.3030 0.0891 -0.2644 0.0159
12 N :fyyy 0.3030 -0.0297 -0.2644 0.0159
13 N :fyzz -0.7869 -0.0000 -0.5241 0.6996
14 N :g500 0.0142 0.3654 0.5408 -0.2401
15 N :g500 0.0142 -0.1218 0.5408 -0.2401
16 N :g500 0.0595 0.0000 0.8876 -0.4247
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1602 -0.2982 -0.2410 0.0000 1.0022 1.9458 1.5072
2 N :dxy -0.7013 1.9688 1.7165 -0.0000 -4.2773 -7.5613 -5.6604
3 N :dxy 0.6309 -0.4793 -0.3050 0.0000 0.3684 0.5350 0.3750
4 N :fxyz -0.0049 0.0305 -0.0683 0.0000 -0.3641 0.5706 -0.4788
5 N :fxyz 0.0026 -0.3695 0.5892 -0.0000 0.1413 -0.3469 0.2387
6 N :g500 0.0671 -0.1471 -0.1109 -0.1923 0.3818 0.7520 0.6660
7 N :g500 0.0671 -0.1471 -0.1109 0.1923 0.3818 0.7520 0.6660
8 N :g500 0.0709 -0.1588 -0.1067 0.0000 0.7073 0.8686 0.2232
Orbital 8
1 N :dxy -1.9282
2 N :dxy 12.4710
3 N :dxy -0.6231
4 N :fxyz -0.0687
5 N :fxyz 0.0504
6 N :g500 -1.4054
7 N :g500 -1.4054
8 N :g500 -1.3654
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7094 -0.0030 0.0207 -0.0948 -0.0286 -0.0000 -0.1405
2 N :s 0.0098 0.5883 0.2921 -0.2533 0.2396 -0.0000 -0.6742
3 N :s 0.0010 0.0051 0.2225 1.6362 -0.5990 -0.0000 3.0047
4 N :s -0.0002 0.0448 9.4033 7.9136 -23.2146 -0.0000 15.0563
5 N :s -0.0044 -0.0035 14.0685 -38.1142 -14.9194 -0.0000 -28.1297
6 N :pz -0.0073 0.3715 0.1008 0.1162 0.0527 0.0000 -0.6110
7 N :pz 0.0039 0.0010 0.6345 0.4972 -1.4815 -0.0000 1.3444
8 N :pz -0.0011 -0.0698 -9.5184 -4.7545 22.7399 0.0000 -15.1236
9 N :pz 0.0019 -0.0051 -5.4920 8.9985 5.3839 0.0000 5.5758
10 N :dxx -0.0007 0.0019 -0.0048 0.0396 0.0153 0.0715 0.0663
11 N :dyy -0.0007 0.0019 -0.0048 0.0396 0.0153 -0.0715 0.0663
12 N :dzz -0.0003 0.0007 -0.0258 0.0130 0.0482 0.0000 -0.0161
13 N :dxx -0.0002 0.0012 -0.0469 0.0571 0.1198 -0.3147 0.0757
14 N :dyy -0.0002 0.0012 -0.0469 0.0571 0.1198 0.3147 0.0757
15 N :dzz -0.0003 0.0015 0.5384 0.5223 -1.2921 -0.0000 1.3054
16 N :dxx 0.0002 0.0106 0.0629 1.9644 -0.2603 0.7104 2.9390
17 N :dyy 0.0002 0.0106 0.0629 1.9644 -0.2603 -0.7104 2.9390
18 N :dzz 0.0006 0.0078 1.5802 2.2478 -4.0533 -0.0000 3.9253
19 N :fxxz -0.0000 0.0006 0.0168 0.0129 -0.0389 0.0050 0.0374
20 N :fyyz -0.0000 0.0006 0.0168 0.0129 -0.0389 -0.0050 0.0374
21 N :fzzz -0.0001 0.0000 -0.0161 -0.0132 0.0376 0.0000 -0.0343
22 N :fxxz 0.0004 0.0052 0.4825 0.3190 -1.1355 -0.1004 0.9250
23 N :fyyz 0.0004 0.0052 0.4825 0.3190 -1.1355 0.1004 0.9250
24 N :fzzz 0.0003 0.0043 0.3261 0.2544 -0.7600 -0.0000 0.7020
25 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 0.0283 0.0252
26 N :g500 -0.0002 0.0006 -0.0033 0.0306 0.0079 0.0000 0.0504
27 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 0.0434 0.0019
28 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 -0.0283 0.0252
29 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 -0.0434 0.0019
30 N :g500 -0.0000 0.0002 -0.0071 0.0001 0.0134 0.0000 -0.0081
Orbital 8 9 10 11 12
1 N :s -0.1883 -0.0802 0.0000 -0.3383 -0.0234
2 N :s -1.3161 -0.2682 0.0000 -0.5883 -0.1486
3 N :s 1.7443 4.4628 0.0000 7.5603 2.4965
4 N :s -27.5919 40.0070 0.0000 -25.4915 -2.7442
5 N :s -26.7627 -5.6174 -0.0000 -27.1860 5.1013
6 N :pz 0.5233 0.9850 -0.0000 -0.4866 -0.0717
7 N :pz -1.2914 4.3381 0.0000 0.1021 0.3576
8 N :pz 24.7187 -49.1695 -0.0000 11.0221 -4.5568
9 N :pz 6.9191 -0.7567 -0.0000 6.0726 -1.2274
10 N :dxx 0.0551 0.0431 -0.1018 0.1814 -0.0130
11 N :dyy 0.0551 0.0431 0.1018 0.1814 -0.0130
12 N :dzz 0.1022 -0.0744 -0.0000 0.1196 0.0773
13 N :dxx 0.2333 -0.0950 0.7076 0.5835 0.2819
14 N :dyy 0.2333 -0.0950 -0.7076 0.5835 0.2819
15 N :dzz -0.9337 3.4792 0.0000 0.5824 0.1491
16 N :dxx 1.4712 2.5771 -0.6967 3.0247 -0.2362
17 N :dyy 1.4712 2.5771 0.6967 3.0247 -0.2362
18 N :dzz -2.7691 7.5235 0.0000 0.3725 0.5499
19 N :fxxz -0.0329 0.1062 -0.0159 0.0004 -0.0014
20 N :fyyz -0.0329 0.1062 0.0159 0.0004 -0.0014
21 N :fzzz 0.0312 -0.0953 -0.0000 0.0100 0.0401
22 N :fxxz -1.0472 3.0224 0.5766 -0.0122 1.2863
23 N :fyyz -1.0472 3.0224 -0.5766 -0.0122 1.2863
24 N :fzzz -0.6689 2.1695 0.0000 0.1409 0.2344
25 N :g500 0.0249 0.0200 -0.0484 0.0726 -0.0040
26 N :g500 0.0498 0.0399 -0.0000 0.1451 -0.0080
27 N :g500 0.0677 -0.0528 -0.1084 0.1026 -0.0042
28 N :g500 0.0249 0.0200 0.0484 0.0726 -0.0040
29 N :g500 0.0677 -0.0528 0.1084 0.1026 -0.0042
30 N :g500 0.0209 -0.0239 -0.0000 0.0257 0.0510
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4757 -0.5915 -0.5688 -0.5664 0.4977 -0.0000 0.5868
2 N :px 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804
3 N :px -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337
4 N :px 1.3978 2.7149 -2.2922 -0.3458 -1.9008 -0.0000 -0.4474
5 N :dxz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260
6 N :dxz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535
7 N :dxz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087
8 N :fxxx 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033
9 N :fxyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033
10 N :fxzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388
11 N :fxxx 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681
12 N :fxyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681
13 N :fxzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351
14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053
15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053
16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827
Orbital 8 9 10
1 N :px -0.6402 -1.9582 0.0000
2 N :px -1.6138 -0.7913 -0.0000
3 N :px -0.1396 1.1491 0.0000
4 N :px -0.9519 -0.0900 -0.0000
5 N :dxz 0.3570 -0.1289 -0.0000
6 N :dxz 1.0009 2.4403 0.0000
7 N :dxz 2.3462 1.1726 -0.0000
8 N :fxxx -0.0427 0.0085 0.0774
9 N :fxyy -0.0427 0.0085 -0.2323
10 N :fxzz -0.0906 -0.2757 0.0000
11 N :fxxx -0.3952 -0.2741 -0.1111
12 N :fxyy -0.3952 -0.2741 0.3334
13 N :fxzz -1.7718 -1.1339 -0.0000
14 N :g500 0.1952 -0.2589 0.1785
15 N :g500 0.1952 -0.2589 -0.5354
16 N :g500 0.2797 0.2964 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4757 -0.5915 -0.5688 -0.5664 0.4977 0.0000 0.5868
2 N :py 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804
3 N :py -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337
4 N :py 1.3978 2.7149 -2.2922 -0.3458 -1.9008 0.0000 -0.4474
5 N :dyz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260
6 N :dyz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535
7 N :dyz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087
8 N :fxxy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033
9 N :fyyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033
10 N :fyzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388
11 N :fxxy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681
12 N :fyyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681
13 N :fyzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351
14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053
15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053
16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827
Orbital 8 9 10
1 N :py -0.6402 -1.9582 0.0000
2 N :py -1.6138 -0.7913 -0.0000
3 N :py -0.1396 1.1491 0.0000
4 N :py -0.9519 -0.0900 -0.0000
5 N :dyz 0.3570 -0.1289 -0.0000
6 N :dyz 1.0009 2.4403 -0.0000
7 N :dyz 2.3462 1.1726 -0.0000
8 N :fxxy -0.0427 0.0085 -0.2323
9 N :fyyy -0.0427 0.0085 0.0774
10 N :fyzz -0.0906 -0.2757 0.0000
11 N :fxxy -0.3952 -0.2741 0.3334
12 N :fyyy -0.3952 -0.2741 -0.1111
13 N :fyzz -1.7718 -1.1339 -0.0000
14 N :g500 0.1952 -0.2589 -0.5354
15 N :g500 0.1952 -0.2589 0.1785
16 N :g500 0.2797 0.2964 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1431 -0.2037 0.0292 0.0000 -0.7778 0.5555 -0.7338
2 N :dxy -0.6295 1.4152 -1.0791 -0.0000 2.4423 0.9327 3.9059
3 N :dxy 1.4209 -1.3933 -0.5580 0.0000 -0.9802 -0.1089 -0.4612
4 N :fxyz 0.0100 -0.0317 -0.0517 -0.0000 -0.2279 -0.2333 1.0514
5 N :fxyz -0.2008 1.1532 1.5319 -0.0000 1.3322 0.5618 0.5174
6 N :g500 0.0567 -0.0968 -0.0022 0.2185 -0.2405 -0.1971 -0.4323
7 N :g500 0.0567 -0.0968 -0.0022 -0.2185 -0.2405 -0.1971 -0.4323
8 N :g500 0.0867 -0.2168 -0.0809 0.0000 -1.0138 -0.3009 -1.1855
Orbital 8
1 N :dxy -3.9372
2 N :dxy 19.8259
3 N :dxy -1.0096
4 N :fxyz -0.1232
5 N :fxyz -1.1098
6 N :g500 -2.0658
7 N :g500 -2.0658
8 N :g500 -1.6306
Total CPU time used in SIRIUS : 0.59 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.2888833512198943
Iter. 1: Coupled cluster CC2 energy : -109.2887657045503289
Iter. 2: Coupled cluster CC2 energy : -109.2917594289960590
Iter. 3: Coupled cluster CC2 energy : -109.2921359352882575
Iter. 4: Coupled cluster CC2 energy : -109.2920835568281746
Iter. 5: Coupled cluster CC2 energy : -109.2920809954608927
Iter. 6: Coupled cluster CC2 energy : -109.2920827269522590
Iter. 7: Coupled cluster CC2 energy : -109.2920826385969235
Iter. 8: Coupled cluster CC2 energy : -109.2920825877507411
Iter. 9: Coupled cluster CC2 energy : -109.2920825910312885
CC2 energy converged to within 0.10D-07 is -109.292082591031
Final 2-norm of the CC vector function: 3.88740586D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507350108
Total MP2 energy: -109.2888833512
Total CC2 energy: -109.2920825910
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6165794323 16.7779798286
2 0.6792211201 18.4825468625
3 0.7154294363 19.4678252656
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.675503158719451
@@ 1 2 -108.612861470935215
@@ 1 3 -108.576653154756187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2957 %
Double Excitation Contribution : 4.7043 %
||T1||/||T2|| : 4.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.954751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.053531 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.075573 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.054551 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.075573 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.054551 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.045706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195239
Printed all double excitations greater than 0.043379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0361 %
Double Excitation Contribution : 3.9639 %
||T1||/||T2|| : 4.9221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.435364 |
| 2 2 | 1 1 | 82 | | 0.199738 |
| 3 3 | 1 1 | 97 | | 0.199738 |
| 5 5 | 1 2 | 140 | | 0.813901 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.056331 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.041187 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.057347 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.042745 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.057347 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.042745 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195996
Printed all double excitations greater than 0.039819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3366 %
Double Excitation Contribution : 5.6634 %
||T1||/||T2|| : 4.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.824836 |
| 5 5 | 1 2 | 140 | | 0.482855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057889 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.062910 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.062910 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.073355 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.050146 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.073355 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.050146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047596
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5678871304 15.4529948933
2 0.6515145418 17.7286125161
3 0.7090031095 19.2929560185
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.724195460627811
@@ 1 2 -108.640568049203608
@@ 1 3 -108.583079481537141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8411 %
Double Excitation Contribution (+/-): 0.3881 % / 0.7707 %
||T1||/||T2|| : 9.2353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.941092 |
| 5 5 | 1 2 | 140 | | -0.251568 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.022044 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.022044 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031616 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.023712 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031616 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.023712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6392 %
Double Excitation Contribution (+/-): 0.3888 % / 0.9719 %
||T1||/||T2|| : 8.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.200176 |
| 1 1 | 2 3 | 56 | | -0.577604 |
| 5 5 | 1 2 | 140 | | 0.770272 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.024951 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.027688 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.027688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8495 %
Double Excitation Contribution (+/-): 0.6964 % / 1.4541 %
||T1||/||T2|| : 6.7454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.787490 |
| 5 5 | 1 2 | 140 | | 0.522184 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.034545 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.034545 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.034761 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.034761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029329
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5697649127 15.5040919491
2 0.6369467273 17.3322021191
3 0.7163798279 19.4936867369
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.722317678319797
@@ 2 2 -108.655135863683483
@@ 2 3 -108.575702763143283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2133 %
Double Excitation Contribution : 4.7867 %
||T1||/||T2|| : 4.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.943489 |
| 6 5 | 2 2 | 98 | | -0.210766 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.097995 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.058992 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.076786 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.054708 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5365 %
Double Excitation Contribution : 4.4635 %
||T1||/||T2|| : 4.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.968618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.069550 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.070636 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.052029 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.071351 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.051952 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.044955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8324 %
Double Excitation Contribution : 3.1676 %
||T1||/||T2|| : 5.5290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.967749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.035906 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.040547 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065650 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035596
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4759180004 12.9503875612
2 0.6256791752 17.0255964291
3 0.7066246845 19.2282357822
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.816164590634955
@@ 2 2 -108.666403415812113
@@ 2 3 -108.585457906529399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.2732 % / 0.7859 %
||T1||/||T2|| : 9.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.934653 |
| 6 5 | 2 2 | 98 | | -0.324190 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.023993 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.022069 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.024045 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.033964 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024722 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5987 %
Double Excitation Contribution (+/-): 0.4190 % / 0.9823 %
||T1||/||T2|| : 8.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963613 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027165 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.024081 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035093 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025193 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.034907 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9421 %
Double Excitation Contribution (+/-): 0.3087 % / 0.7492 %
||T1||/||T2|| : 9.6709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.952172 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024046 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5697649127 15.5040919491
2 0.6369467273 17.3322021191
3 0.7163798279 19.4936867369
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.722317678319811
@@ 3 2 -108.655135863683526
@@ 3 3 -108.575702763143269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2133 %
Double Excitation Contribution : 4.7867 %
||T1||/||T2|| : 4.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.943489 |
| 7 5 | 2 2 | 98 | | -0.210766 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.076786 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.054708 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.097995 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.058992 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5365 %
Double Excitation Contribution : 4.4635 %
||T1||/||T2|| : 4.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.968618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.069550 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.071351 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.051952 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.070636 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.052029 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.044955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8324 %
Double Excitation Contribution : 3.1676 %
||T1||/||T2|| : 5.5290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.967749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.035906 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.040547 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050432 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035596
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4759180004 12.9503875612
2 0.6256791752 17.0255964291
3 0.7066246845 19.2282357822
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.816164590634955
@@ 3 2 -108.666403415812141
@@ 3 3 -108.585457906529385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.2732 % / 0.7859 %
||T1||/||T2|| : 9.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.934653 |
| 7 5 | 2 2 | 98 | | -0.324190 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.033964 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024722 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.023993 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.022069 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021692 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.024045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5987 %
Double Excitation Contribution (+/-): 0.4190 % / 0.9823 %
||T1||/||T2|| : 8.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963613 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027165 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.024081 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.034907 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025477 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.035093 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9421 %
Double Excitation Contribution (+/-): 0.3087 % / 0.7492 %
||T1||/||T2|| : 9.6709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.952172 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024485 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7548639071 20.5408918020
2 0.7594423798 20.6654783826
3 0.9892363113 26.9184893400
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.537218683945127
@@ 4 2 -108.532640211210577
@@ 4 3 -108.302846279777768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9983 %
Double Excitation Contribution : 3.0017 %
||T1||/||T2|| : 5.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.692931 |
| 3 2 | 1 1 | 25 | | 0.692931 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043242 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040928 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040928 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1033 %
Double Excitation Contribution : 2.8967 %
||T1||/||T2|| : 5.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693480 |
| 3 2 | 1 1 | 25 | | -0.693480 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038310 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038310 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038310 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7687 %
Double Excitation Contribution : 4.2313 %
||T1||/||T2|| : 4.7574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.976636 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.049500 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.067392 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.049580 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.042292 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.067392 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.049580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041140
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7468584367 20.3230518723
2 0.7602939931 20.6886519592
3 0.9777899093 26.6070168983
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.545224154302304
@@ 4 2 -108.531788597914201
@@ 4 3 -108.314292681742018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0979 %
Double Excitation Contribution (+/-): 0.2447 % / 0.6575 %
||T1||/||T2|| : 10.4808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698958 |
| 3 2 | 1 1 | 25 | | 0.698958 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006097 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004654 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004620 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006540 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005580 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004725 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004844 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008276 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006079 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008914 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.005361 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004620 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006540 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004725 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005580 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006097 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004654 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004090 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006744 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008261 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006744 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004090 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.007044 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008889 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004844 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008276 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008914 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.006079 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.005361 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007044 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008889 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011000 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.015916 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008842 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009516 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008523 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009689 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.003851 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010469 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.013560 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005051 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.006104 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006550 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009386 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004528 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004922 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017707 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006457 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009605 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005274 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007028 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004895 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016541 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004764 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.004565 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011192 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010065 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004001 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016541 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004565 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010065 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010469 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.013560 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005051 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006104 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006550 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009386 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004528 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004922 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005274 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.007028 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004895 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017707 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.006457 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009605 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011000 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015916 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008842 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009516 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008523 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009689 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.003851 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004001 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.004764 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011192 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008413 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.005122 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008413 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.005122 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006141 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.006276 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004123 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.007736 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.004923 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006276 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004123 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006141 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.007736 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.004923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.003799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0162 %
Double Excitation Contribution (+/-): 0.2556 % / 0.7281 %
||T1||/||T2|| : 10.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.700343 |
| 3 2 | 1 1 | 25 | | -0.700343 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020536 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7221 %
Double Excitation Contribution (+/-): 0.3533 % / 0.9247 %
||T1||/||T2|| : 8.7892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.988483 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.023749 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.023749 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.033393 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.024750 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.033393 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.024750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022609
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5698803592 15.5072334080
2 0.6087734278 16.5655676414
3 0.6466675148 17.5967182026
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.722202231828362
@@ 5 2 -108.683309163204868
@@ 5 3 -108.645415076183099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7698 %
Double Excitation Contribution : 2.2302 %
||T1||/||T2|| : 6.6211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.665188 |
| 6 2 | 2 1 | 86 | | -0.211204 |
| 7 3 | 1 1 | 101 | | -0.665188 |
| 7 3 | 2 1 | 102 | | 0.211204 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.031276 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.031276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7903 %
Double Excitation Contribution : 4.2097 %
||T1||/||T2|| : 4.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.296611 |
| 5 1 | 1 3 | 57 | | 0.879696 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.062143 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.060689 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.055833 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047442 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.055833 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047442 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.049939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7322 %
Double Excitation Contribution : 5.2678 %
||T1||/||T2|| : 4.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.802544 |
| 5 1 | 1 3 | 57 | | -0.354829 |
| 6 2 | 1 1 | 85 | | -0.269028 |
| 7 3 | 1 1 | 101 | | -0.269028 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.048452 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.067940 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.056072 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.048452 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.067940 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.056072 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.084613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045903
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4817583613 13.1093118666
2 0.5209707807 14.1763360771
3 0.5880322765 16.0011722033
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.810324229699802
@@ 5 2 -108.771111810281539
@@ 5 3 -108.704050314547800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5001 %
Double Excitation Contribution (+/-): 0.1534 % / 0.3465 %
||T1||/||T2|| : 14.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.638213 |
| 6 2 | 2 1 | 86 | | -0.276551 |
| 7 3 | 1 1 | 101 | | 0.638213 |
| 7 3 | 2 1 | 102 | | -0.276551 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003130 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003130 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007443 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008364 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006652 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004072 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.002857 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002956 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004745 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003229 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003773 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005225 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003145 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004974 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003686 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003396 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003657 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010285 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006436 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.002993 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003229 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003773 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004072 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.002857 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004745 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.005225 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003145 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004974 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003686 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003396 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003657 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006436 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003242 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003006 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004162 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008364 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007427 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006652 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005059 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010285 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007443 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.004367 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003049 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002956 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004649 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | 0.003040 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.002993 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003007 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003489 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003195 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.002836 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003489 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003195 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.002836 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003191 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006654 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005092 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006654 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005092 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003042 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003042 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005697 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004041 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004152 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003013 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003154 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005697 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004335 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004457 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.004700 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002880 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006500 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003070 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003110 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003059 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003310 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004407 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005837 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003392 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006500 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003070 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004407 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002955 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003191 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006654 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005092 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006654 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005092 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003042 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003042 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004041 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004152 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003013 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003154 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005697 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005697 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006500 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003070 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004407 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005837 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003392 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.004335 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004457 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004700 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.002880 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006500 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003070 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003110 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003059 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003310 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004407 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.002955 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003229 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003229 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004162 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007427 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005059 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.004367 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003049 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004649 |
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | -0.003040 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003242 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003007 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.002828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4721 %
Double Excitation Contribution (+/-): 0.1345 % / 0.3934 %
||T1||/||T2|| : 13.7264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.654148 |
| 6 2 | 2 1 | 86 | | 0.253239 |
| 7 3 | 1 1 | 101 | | 0.654148 |
| 7 3 | 2 1 | 102 | | -0.253239 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007809 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005702 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009166 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005973 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004557 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004814 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003213 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005274 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003532 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005354 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003523 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003583 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003782 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003416 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003158 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003677 |
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | -0.002998 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003342 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003906 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003911 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003543 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003877 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005379 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003816 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003839 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004072 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010841 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003393 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004857 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003318 |
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.002998 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003342 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003906 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004557 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004814 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003213 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003583 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003911 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003543 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003877 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005379 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003816 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003839 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004072 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003393 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004857 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003782 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003158 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003677 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007684 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005702 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009166 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007024 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005973 |
| 1 3 5 3 | 11 3 1 1 | 127 99 | (+) 16787 | -0.002912 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010841 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007809 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005274 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003717 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003532 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005354 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003523 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003318 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003416 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003251 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006697 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005241 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004218 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003991 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004223 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004346 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003124 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003268 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005378 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003908 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003412 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003015 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.002910 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004927 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005222 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003175 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006176 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003229 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003542 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004311 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003251 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004218 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003991 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006697 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005241 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004223 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004346 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003124 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003268 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005378 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.002910 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003015 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003908 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.003412 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004927 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005222 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003175 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006176 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003229 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003542 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004311 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003592 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003296 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003136 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003381 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003621 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003098 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003468 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003592 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003296 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003136 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003381 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007684 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007024 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003621 |
| 8 2 1 3 | 6 1 3 1 | 22 40 | (+) 56756 | -0.002912 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003717 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003098 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9326 %
Double Excitation Contribution (+/-): 0.3171 % / 0.7503 %
||T1||/||T2|| : 9.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.400505 |
| 5 1 | 1 3 | 57 | | 0.876304 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.020731 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028650 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020663
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4704115277 12.8005488166
2 0.6960590581 18.9407304614
3 0.7513827687 20.4461652089
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.821671063346784
@@ 6 2 -108.596023532980496
@@ 6 3 -108.540699822292950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9357 %
Double Excitation Contribution : 4.0643 %
||T1||/||T2|| : 4.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.936975 |
| 6 1 | 2 3 | 34 | | -0.266461 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.065937 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.048464 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.053086 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.085050 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.042037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3241 %
Double Excitation Contribution : 4.6759 %
||T1||/||T2|| : 4.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.966232 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.054561 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.076878 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.076263 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.054861 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059493 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4983 %
Double Excitation Contribution : 3.5017 %
||T1||/||T2|| : 5.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.973303 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062018 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054815 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.057411 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.038059 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.046299 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.044826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196467
Printed all double excitations greater than 0.037426
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4184727030 11.3872215034
2 0.6894966911 18.7621593725
3 0.7458405833 20.2953546706
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.873609888004538
@@ 6 2 -108.602585899949190
@@ 6 3 -108.546242007767205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0129 %
Double Excitation Contribution (+/-): 0.2763 % / 0.7108 %
||T1||/||T2|| : 10.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.937163 |
| 6 1 | 2 3 | 34 | | -0.322003 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031415 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023184 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.020623 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.021714 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.021633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.3845 % / 1.0324 %
||T1||/||T2|| : 8.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.959952 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.026194 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.026254 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.037093 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.029186 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.037121 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.026668 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7724 %
Double Excitation Contribution (+/-): 0.3709 % / 0.8567 %
||T1||/||T2|| : 8.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.963743 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031202 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026944 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.022822 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.025151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022159
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4704115277 12.8005488166
2 0.6960590581 18.9407304614
3 0.7513827687 20.4461652089
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.821671063346784
@@ 7 2 -108.596023532980539
@@ 7 3 -108.540699822292950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9357 %
Double Excitation Contribution : 4.0643 %
||T1||/||T2|| : 4.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.936975 |
| 7 1 | 2 3 | 34 | | -0.266461 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.085050 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.053086 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.048464 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.065937 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.042037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3241 %
Double Excitation Contribution : 4.6759 %
||T1||/||T2|| : 4.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.966232 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.054861 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.076263 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.076878 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.054561 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059493 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4983 %
Double Excitation Contribution : 3.5017 %
||T1||/||T2|| : 5.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.973303 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.057411 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.038059 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.046299 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.044826 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054815 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196467
Printed all double excitations greater than 0.037426
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4184727030 11.3872215034
2 0.6894966911 18.7621593725
3 0.7458405833 20.2953546706
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.873609888004538
@@ 7 2 -108.602585899949233
@@ 7 3 -108.546242007767177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0129 %
Double Excitation Contribution (+/-): 0.2763 % / 0.7108 %
||T1||/||T2|| : 10.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.937163 |
| 7 1 | 2 3 | 34 | | -0.322003 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.021714 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.020623 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023184 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.021633 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.3845 % / 1.0324 %
||T1||/||T2|| : 8.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.959952 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.026668 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.029186 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.037121 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.026254 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.037093 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.026194 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7724 %
Double Excitation Contribution (+/-): 0.3709 % / 0.8567 %
||T1||/||T2|| : 8.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.963743 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.022822 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.025151 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026944 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022159
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5557020111 15.1214209304
2 0.5698803244 15.5072324618
3 0.9523562729 25.9149324468
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.736380579925637
@@ 8 2 -108.722202266599453
@@ 8 3 -108.339726318124889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0794 %
Double Excitation Contribution : 1.9206 %
||T1||/||T2|| : 7.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.659858 |
| 6 3 | 2 1 | 42 | | -0.229489 |
| 7 2 | 1 1 | 25 | | -0.659856 |
| 7 2 | 2 1 | 26 | | 0.229489 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.006124 |
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006497 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006886 |
| 5 3 1 2 | 1 12 2 1 | 29 36 | 5979 | -0.005557 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008410 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006762 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006709 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006717 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006334 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006971 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.009503 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006749 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007340 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.005722 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.013778 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.006915 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007340 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007840 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007120 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006717 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006334 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006970 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.013778 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.006915 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007340 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007840 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.009503 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006749 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007340 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.005722 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007120 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008410 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006762 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006709 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.006124 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006497 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006886 |
| 1 2 5 3 | 1 3 2 1 | 144 42 | 7114 | 0.005557 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006731 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014274 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010776 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014274 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.010776 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.005764 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.005764 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.005561 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008831 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009201 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006427 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006704 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.005556 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012193 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.005664 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012193 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.005664 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.005760 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.005760 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006079 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006079 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013690 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006373 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.013690 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006373 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.008966 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008966 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006071 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006731 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014274 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.010776 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014274 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010776 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.005764 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.005764 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012192 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.005664 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.005561 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008830 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009201 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006427 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006704 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.005556 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012193 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.005664 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.013690 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006373 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.005760 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006079 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.005760 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006079 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.008966 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.013690 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006373 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008966 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006072 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006717 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006334 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.015068 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007926 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.008508 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.007340 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.005814 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.006244 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.008237 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008066 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.011510 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006971 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007871 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008818 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010002 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010219 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007120 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006699 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010378 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005616 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.019808 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012202 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.008342 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007340 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007931 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.005723 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007816 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006717 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006334 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.019808 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012202 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.008342 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007340 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007931 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008064 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.011510 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006971 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007872 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008818 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010001 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010220 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007120 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.015067 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007927 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.008509 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.007340 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.005814 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006699 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010379 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.005723 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.008237 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007817 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.006245 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.005543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7698 %
Double Excitation Contribution : 2.2302 %
||T1||/||T2|| : 6.6211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.665186 |
| 6 3 | 2 1 | 42 | | -0.211201 |
| 7 2 | 1 1 | 25 | | 0.665190 |
| 7 2 | 2 1 | 26 | | -0.211202 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.031276 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.031275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5181 %
Double Excitation Contribution : 3.4819 %
||T1||/||T2|| : 5.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.222245 |
| 6 3 | 2 1 | 42 | | -0.652679 |
| 7 2 | 1 1 | 25 | | 0.222303 |
| 7 2 | 2 1 | 26 | | 0.652867 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.013508 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010310 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.020608 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023128 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023135 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.020602 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010313 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.013506 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.012486 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | -0.010805 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.012486 |
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | -0.010805 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.019592 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.020606 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010777 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.017534 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012095 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.017605 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011088 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012488 |
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.010809 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.012488 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.010808 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.019589 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.020609 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010775 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.017539 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.012098 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017602 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.011085 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007518 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.032400 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.007945 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.016201 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.027868 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | 0.011846 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011630 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.024672 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032102 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019713 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017870 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | 0.008967 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.011971 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.028074 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011333 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017356 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.007490 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019335 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.016715 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.034927 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.008819 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016023 |
| 4 1 5 1 | 1 5 1 3 | 57 59 | 41669 | 0.008110 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.012946 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.019261 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.014324 |
| 4 1 5 1 | 8 6 2 3 | 72 60 | 41756 | -0.007478 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.007516 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.034915 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.008817 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.016018 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032092 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019707 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017864 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.028066 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011330 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.017350 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.032389 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.007943 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016195 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007488 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.019330 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.016710 |
| 4 2 5 2 | 1 15 2 1 | 65 96 | 44341 | -0.008106 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.012942 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.024665 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008964 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.011969 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.019256 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.014319 |
| 8 3 1 3 | 8 2 1 1 | 8 98 | 44428 | 0.007476 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.027860 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011842 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.011627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.007464
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5209694606 14.1763001536
2 0.5555568703 15.1174714474
3 0.9397247527 25.5712112982
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.771113130448100
@@ 8 2 -108.736525720762003
@@ 8 3 -108.352357838299554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4720 %
Double Excitation Contribution (+/-): 0.1345 % / 0.3934 %
||T1||/||T2|| : 13.7262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.654142 |
| 6 3 | 2 1 | 42 | | -0.253237 |
| 7 2 | 1 1 | 25 | | 0.654153 |
| 7 2 | 2 1 | 26 | | -0.253242 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003181 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.002951 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003670 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003589 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003144 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003342 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004354 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003454 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005357 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.003902 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003226 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003342 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007683 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005358 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007025 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.003902 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003226 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.002912 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004353 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003454 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003717 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003671 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003590 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003144 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003180 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.002950 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003251 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006697 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005240 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004218 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003990 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004223 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004346 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003124 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003267 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005379 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003907 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003413 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.002910 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003015 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004928 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005222 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003175 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003098 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003230 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003542 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006176 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004311 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003251 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004218 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003991 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006697 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005241 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005379 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004223 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004347 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003124 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003268 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006176 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.002910 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003015 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004311 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003908 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003412 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004928 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005222 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003175 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003098 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003229 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003542 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.002999 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003593 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003296 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003905 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003135 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006942 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003771 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003948 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003621 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.003759 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.003909 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.003541 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003877 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005378 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003382 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003817 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003840 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004073 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004556 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004815 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003469 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003212 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003394 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004858 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009598 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004852 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004317 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003273 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003584 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.002999 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003592 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003296 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003905 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003135 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009599 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004852 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004317 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003273 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.003909 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.003541 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003877 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005379 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003382 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.003817 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003840 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004073 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004556 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004815 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003469 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007684 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006944 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003771 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007025 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.003947 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003621 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.002911 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003212 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003395 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004859 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.003760 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003717 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3025 %
Double Excitation Contribution (+/-): 0.1677 % / 0.5298 %
||T1||/||T2|| : 11.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.663865 |
| 6 3 | 2 1 | 42 | | 0.231122 |
| 7 2 | 1 1 | 25 | | 0.663874 |
| 7 2 | 2 1 | 26 | | -0.231126 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003721 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.003935 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003778 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004091 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003395 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003801 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003378 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003506 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005881 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003346 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005830 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.003483 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.003581 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003802 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003379 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003506 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007857 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005830 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007759 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.003829 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003483 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005880 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.003346 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.003581 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003935 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004483 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003778 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004091 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003395 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003721 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003386 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004454 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004171 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004454 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004171 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015346 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006886 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006796 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008884 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010717 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.004185 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006533 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004185 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.005047 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | -0.003372 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004110 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003393 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005298 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005095 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005340 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003366 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003597 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | 0.003796 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005298 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003386 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004454 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004171 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004454 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004171 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015346 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006885 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.006797 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010717 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006533 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.005047 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003372 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003796 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005298 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005298 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004110 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.003393 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005095 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005340 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003365 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003597 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003802 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003379 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004145 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.007260 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005036 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003847 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003526 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004992 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004296 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.004053 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004098 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005787 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003506 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003960 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.004105 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004432 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005027 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005137 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003581 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003369 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003742 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005221 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010274 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005087 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004623 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003389 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003931 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003802 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003379 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004145 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.010274 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005087 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.004623 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003389 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.004296 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.004051 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004098 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005787 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003506 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003960 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004105 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004432 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005026 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005138 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003581 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007857 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.007260 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005036 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007759 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003847 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003526 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.003369 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003742 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005221 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004993 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004483 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.003341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.3264 % / 0.8458 %
||T1||/||T2|| : 9.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.251295 |
| 6 3 | 2 1 | 42 | | 0.649553 |
| 7 2 | 1 1 | 25 | | 0.251315 |
| 7 2 | 2 1 | 26 | | 0.649603 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006631 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007376 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008261 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010447 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005280 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010450 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005380 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008259 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.016863 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007376 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.008534 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006631 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005915 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005284 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005432 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009809 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010508 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005669 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005602 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005669 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.008836 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.005438 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005417 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006512 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.010059 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004567 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005576 |
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | -0.005035 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005153 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006466 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004506 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005434 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005917 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005284 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009813 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010505 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005601 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.008837 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.005438 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005542 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.005712 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005415 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006512 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.010058 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004568 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005574 |
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | -0.005036 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005153 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006466 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004506 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004506 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016637 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008370 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.014777 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005899 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006621 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.012487 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.010224 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.016230 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007048 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010188 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007564 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009206 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | -0.005122 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | -0.004488 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006093 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014278 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005793 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.008932 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010565 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009895 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.006825 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.008409 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015843 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004567 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007672 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.006842 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.006599 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.009818 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007296 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004504 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015836 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004568 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007672 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.010225 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.016231 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007045 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010184 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | -0.005120 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007565 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009207 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014276 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005791 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008933 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005277 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016630 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005381 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008370 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010564 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009893 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.006825 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.008409 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.006841 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.006598 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.016862 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.012486 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | -0.004487 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.008532 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006092 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.009817 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007296 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.014777 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005898 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.004331
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.2920825910312885
Iter. 1: Coupled cluster CCSD energy : -109.2900813780417195
Iter. 2: Coupled cluster CCSD energy : -109.2961167529246751
Iter. 3: Coupled cluster CCSD energy : -109.2965447195825988
Iter. 4: Coupled cluster CCSD energy : -109.2966477793069089
Iter. 5: Coupled cluster CCSD energy : -109.2966642490326166
Iter. 6: Coupled cluster CCSD energy : -109.2966696240779214
Iter. 7: Coupled cluster CCSD energy : -109.2966700200188370
Iter. 8: Coupled cluster CCSD energy : -109.2966700233200186
CCSD energy converged to within 0.10D-07 is -109.296670023320
Final 2-norm of the CC vector function: 3.60955623D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2920825910
Total CCSD energy: -109.2966700233
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6205854786 16.8869898934
2 0.6776464468 18.4396978224
3 0.7254250728 19.7398203718
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.676084544716815
@@ 1 2 -108.619023576519240
@@ 1 3 -108.571244950509907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6855 %
Double Excitation Contribution : 5.3145 %
||T1||/||T2|| : 4.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.951760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.057828 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.073711 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.055858 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.073711 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.055858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8320 %
Double Excitation Contribution : 5.1680 %
||T1||/||T2|| : 4.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.491054 |
| 2 2 | 1 1 | 82 | | 0.215060 |
| 3 3 | 1 1 | 97 | | 0.215060 |
| 5 5 | 1 2 | 140 | | 0.771339 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.060200 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.055347 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.055347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8409 %
Double Excitation Contribution : 6.1591 %
||T1||/||T2|| : 3.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.780909 |
| 5 5 | 1 2 | 140 | | 0.541286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059487 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.063791 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.063791 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068466 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.193743
Printed all double excitations greater than 0.049635
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5682102160 15.4617865000
2 0.6524988014 17.7553955805
3 0.7193656356 19.5749346979
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.728459807305043
@@ 1 2 -108.644171221953556
@@ 1 3 -108.577304387716509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7648 %
Double Excitation Contribution (+/-): 0.3242 % / 0.9111 %
||T1||/||T2|| : 8.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.929071 |
| 5 5 | 1 2 | 140 | | -0.287631 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.032149 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.024832 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.032149 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.024832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5084 %
Double Excitation Contribution (+/-): 0.2703 % / 1.2214 %
||T1||/||T2|| : 8.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.224710 |
| 1 1 | 2 3 | 56 | | -0.624046 |
| 5 5 | 1 2 | 140 | | 0.725009 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.027086 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026285 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1540 %
Double Excitation Contribution (+/-): 0.4282 % / 1.4178 %
||T1||/||T2|| : 7.2919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.220713 |
| 1 1 | 2 3 | 56 | | 0.683352 |
| 2 2 | 1 1 | 82 | | -0.311259 |
| 3 3 | 1 1 | 97 | | -0.311259 |
| 5 5 | 1 2 | 140 | | 0.504667 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.032837 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.032837 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028506 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027173
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5637181070 15.3395499946
2 0.6391056474 17.3909493229
3 0.7112551046 19.3542359213
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.732951916360008
@@ 2 2 -108.657564375891297
@@ 2 3 -108.585414918765935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6679 %
Double Excitation Contribution : 7.3321 %
||T1||/||T2|| : 3.5551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.927948 |
| 6 5 | 2 2 | 98 | | -0.217402 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138380 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.074477 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.086423 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.058630 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.057407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192528
Printed all double excitations greater than 0.054156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8484 %
Double Excitation Contribution : 5.1516 %
||T1||/||T2|| : 4.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.076245 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.070424 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054203 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.071812 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.054109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194780
Printed all double excitations greater than 0.045394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1100 %
Double Excitation Contribution : 3.8900 %
||T1||/||T2|| : 4.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.964367 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.046326 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.061354 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045137 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.042954 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039446
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4725680230 12.8592300378
2 0.6267692680 17.0552593638
3 0.7005543782 19.0630543459
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.824102000369621
@@ 2 2 -108.669900755272607
@@ 2 3 -108.596115645092723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6732 %
Double Excitation Contribution (+/-): 0.2150 % / 1.1119 %
||T1||/||T2|| : 8.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.931274 |
| 6 5 | 2 2 | 98 | | -0.329099 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.024197 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023446 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.042813 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.029284 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.3139 % / 1.1786 %
||T1||/||T2|| : 8.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.961458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026411 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.036027 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026468 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.035330 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.026652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7634 %
Double Excitation Contribution (+/-): 0.2712 % / 0.9654 %
||T1||/||T2|| : 8.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.951311 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022503 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022241
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5637181070 15.3395499946
2 0.6391056474 17.3909493229
3 0.7112551046 19.3542359213
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.732951916360022
@@ 3 2 -108.657564375891084
@@ 3 3 -108.585414918765906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6679 %
Double Excitation Contribution : 7.3321 %
||T1||/||T2|| : 3.5551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.927948 |
| 7 5 | 2 2 | 98 | | -0.217402 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.057407 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.086423 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.058630 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138380 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.074477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192528
Printed all double excitations greater than 0.054156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8484 %
Double Excitation Contribution : 5.1516 %
||T1||/||T2|| : 4.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.076245 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.071812 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054109 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.070424 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.054203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194780
Printed all double excitations greater than 0.045394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1100 %
Double Excitation Contribution : 3.8900 %
||T1||/||T2|| : 4.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.964367 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.046326 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045137 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.061354 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.042954 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039446
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4725680230 12.8592300378
2 0.6267692680 17.0552593638
3 0.7005543782 19.0630543459
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.824102000369649
@@ 3 2 -108.669900755272423
@@ 3 3 -108.596115645092681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6732 %
Double Excitation Contribution (+/-): 0.2150 % / 1.1119 %
||T1||/||T2|| : 8.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.931274 |
| 7 5 | 2 2 | 98 | | -0.329099 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042813 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.029284 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.024197 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023446 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.3139 % / 1.1786 %
||T1||/||T2|| : 8.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.961458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026411 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035330 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026652 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.036027 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.026468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7634 %
Double Excitation Contribution (+/-): 0.2712 % / 0.9654 %
||T1||/||T2|| : 8.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.951311 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022503 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022241
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7480429577 20.3552843274
2 0.7523811714 20.4733331283
3 0.9711636797 26.4267080192
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.548627065625084
@@ 4 2 -108.544288851882925
@@ 4 3 -108.325506343616979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1640 %
Double Excitation Contribution : 3.8360 %
||T1||/||T2|| : 5.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.689667 |
| 3 2 | 1 1 | 25 | | 0.689667 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040828 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2496 %
Double Excitation Contribution : 3.7504 %
||T1||/||T2|| : 5.0660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.690137 |
| 3 2 | 1 1 | 25 | | -0.690137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.008322 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009726 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.009726 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008322 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013259 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012077 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011280 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.011375 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013259 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012077 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.011375 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.020201 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015977 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029645 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.019173 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013259 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.011375 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012077 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011280 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013259 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.011375 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012077 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.013504 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.013504 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.013504 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.013504 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.023778 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010424 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.020201 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029645 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015977 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.019173 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.023778 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010424 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.009205 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.034532 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.018596 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.009205 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021218 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.029794 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012339 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021587 |
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.007966 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011269 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.009205 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035733 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013707 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017200 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | 0.008531 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.008096 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008696 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035733 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009615 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019209 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035733 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009615 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019209 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.029794 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012339 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021587 |
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.007966 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011269 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.008096 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008696 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035733 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013707 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017200 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | -0.008531 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.034532 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018596 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.009205 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021218 |
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.007966 |
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.007966 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.009366 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.008065 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.010628 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009274 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029811 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019938 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.009366 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.008065 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008347 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.008199 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.010628 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009274 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.029811 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019938 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008347 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.008199 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010554 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | -0.008460 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010554 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | 0.008460 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.016535 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.013262 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.007912 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.018365 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.013262 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.007788 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.008360 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.007912 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.016535 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.013262 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.018365 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.013262 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.008360 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.007788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.007746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4248 %
Double Excitation Contribution : 26.5752 %
||T1||/||T2|| : 1.6622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.855408 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.212690 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.358043 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.132660 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.132660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.171377
Printed all double excitations greater than 0.103102
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7400262883 20.1371396563
2 0.7531543237 20.4943716720
3 0.9744837540 26.5170518358
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.556643735025389
@@ 4 2 -108.543515699603645
@@ 4 3 -108.322186269345124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9006 %
Double Excitation Contribution (+/-): 0.2322 % / 0.8672 %
||T1||/||T2|| : 9.4845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698072 |
| 3 2 | 1 1 | 25 | | 0.698072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004625 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004625 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005670 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005309 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006694 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006046 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005642 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004590 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009658 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007811 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013769 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.009102 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006694 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005642 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006046 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005670 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005309 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006962 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007334 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006962 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008416 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012136 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.004949 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004407 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004590 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009658 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013769 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007811 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009102 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008416 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.012136 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004407 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.004949 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011775 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017968 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008334 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009359 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004704 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008676 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010828 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010942 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015258 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.004970 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.006444 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006813 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010924 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004425 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005695 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016562 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007201 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008744 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004532 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004279 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006281 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004448 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015521 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.004749 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009298 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009505 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015521 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004749 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009505 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010942 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015258 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004970 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006444 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006813 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010924 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004425 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005695 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004279 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006281 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004448 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016562 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007201 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008744 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004532 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011775 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017968 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008334 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009359 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004704 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008676 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010828 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009298 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005206 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005314 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004587 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014626 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009765 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005206 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005314 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004587 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.014626 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009765 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005128 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005128 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.005896 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.006747 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004461 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004530 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.010098 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006828 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004366 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.004584 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004530 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006747 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004461 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004366 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.005896 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.010098 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006828 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.004584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.004194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8037 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9535 %
||T1||/||T2|| : 9.0879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.699310 |
| 3 2 | 1 1 | 25 | | -0.699310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005870 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004876 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004876 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005868 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005464 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005868 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005464 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005042 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.010266 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008105 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014585 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009782 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005868 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005464 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005868 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005464 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.006801 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.004392 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.004392 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005669 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.005784 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005669 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009222 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012501 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005130 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004401 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005042 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010266 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014585 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008105 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009782 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009222 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012501 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004401 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005130 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.004692 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.011695 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.018200 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008100 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009237 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.004692 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008633 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010808 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.010815 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.015301 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004927 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006457 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.006744 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010979 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004414 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005744 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.004692 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019046 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007332 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008941 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004574 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004580 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006397 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004424 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.016904 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004555 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010524 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009541 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016904 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004555 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009541 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010815 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015301 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004927 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006457 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006744 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010979 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004414 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005744 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004580 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006397 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004424 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019046 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007332 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008941 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004574 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011695 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018200 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008100 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009237 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004692 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008633 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010808 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010524 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.005150 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005161 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004502 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014635 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010090 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005150 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005161 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004502 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.014635 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010090 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005126 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005126 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006860 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005188 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.006411 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004781 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.004567 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.011316 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.008667 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005250 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006411 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004781 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.005188 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006860 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011316 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008667 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005250 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.004375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4644 %
Double Excitation Contribution (+/-): 0.2732 % / 1.2624 %
||T1||/||T2|| : 8.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.986508 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.037533 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027588 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.037533 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024784
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5608444521 15.2613538684
2 0.6099759950 16.5982911576
3 0.6505777222 17.7031203576
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.735825571211350
@@ 5 2 -108.686694028363746
@@ 5 3 -108.646092301107217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6162 %
Double Excitation Contribution : 3.3838 %
||T1||/||T2|| : 5.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.659748 |
| 6 2 | 2 1 | 86 | | -0.214396 |
| 7 3 | 1 1 | 101 | | -0.659748 |
| 7 3 | 2 1 | 102 | | 0.214396 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.054258 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.054258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1336 %
Double Excitation Contribution : 4.8664 %
||T1||/||T2|| : 4.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.397498 |
| 5 1 | 1 3 | 57 | | 0.816472 |
| 6 2 | 1 1 | 85 | | -0.225604 |
| 7 3 | 1 1 | 101 | | -0.225604 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067558 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058820 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.045571 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.045571 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.047536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195073
Printed all double excitations greater than 0.044120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7216 %
Double Excitation Contribution : 6.2784 %
||T1||/||T2|| : 3.8636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.737121 |
| 1 5 | 2 2 | 145 | | 0.194542 |
| 5 1 | 1 3 | 57 | | -0.464376 |
| 6 2 | 1 1 | 85 | | -0.253416 |
| 7 3 | 1 1 | 101 | | -0.253416 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.051966 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.065172 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.055774 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.051966 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.065172 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.055774 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.074231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193620
Printed all double excitations greater than 0.050113
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4723618091 12.8536186737
2 0.5137803399 13.9806742280
3 0.5879269242 15.9983054224
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.824308214213858
@@ 5 2 -108.782889683441269
@@ 5 3 -108.708743099098896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4055 %
Double Excitation Contribution (+/-): 0.1488 % / 0.4457 %
||T1||/||T2|| : 12.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.636956 |
| 6 2 | 2 1 | 86 | | -0.279745 |
| 7 3 | 1 1 | 101 | | 0.636956 |
| 7 3 | 2 1 | 102 | | -0.279745 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003366 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003366 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006637 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007393 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005603 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004477 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003318 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005101 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003257 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003396 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.003882 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004896 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004131 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003086 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003433 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009966 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.007267 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003312 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003257 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003396 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004477 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003318 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005101 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003882 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004896 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004131 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003086 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003433 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.007267 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003312 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003890 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007393 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007706 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005603 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005258 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009966 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006637 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003608 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003479 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004629 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | 0.003085 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003803 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003549 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003289 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003803 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003549 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003289 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003564 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007601 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005827 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007601 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005827 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003975 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003975 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007885 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003540 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003443 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.003680 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004566 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005168 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003308 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003469 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007885 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003540 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003680 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.004598 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003703 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004057 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006640 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004353 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008148 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004221 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003573 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003254 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004243 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005405 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003344 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005671 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003351 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008148 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004221 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005405 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003344 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003831 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003282 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003564 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007601 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005827 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007601 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005827 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003975 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003975 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003443 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004566 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005168 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003308 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003469 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007885 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003540 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007885 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003540 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.003680 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003680 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008148 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004221 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005405 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003344 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005671 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003351 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004598 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003703 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004057 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006640 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004353 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008148 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004221 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003573 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003254 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004243 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005405 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003344 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003831 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003282 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003257 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003257 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003890 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007706 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005258 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003608 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003479 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004629 |
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | -0.003085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.003084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3685 %
Double Excitation Contribution (+/-): 0.1175 % / 0.5141 %
||T1||/||T2|| : 12.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.652508 |
| 6 2 | 2 1 | 86 | | 0.256375 |
| 7 3 | 1 1 | 101 | | 0.652508 |
| 7 3 | 2 1 | 102 | | -0.256375 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006761 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004407 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009854 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006641 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004534 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003704 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005318 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004205 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005935 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003824 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003812 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003988 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003723 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003369 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003895 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003645 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003401 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003282 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005748 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004422 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003551 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004000 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010355 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003519 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005622 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003645 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004534 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003704 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003812 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003401 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003282 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005748 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004422 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003551 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004000 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003519 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005622 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003988 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003369 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003895 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005653 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004407 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009854 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005598 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006641 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010355 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006761 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005318 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003295 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004205 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005935 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003824 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003723 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003647 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007771 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006135 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004269 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004438 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003914 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003596 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004597 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005415 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003573 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003619 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003427 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007801 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003579 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003245 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003772 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005861 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004470 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003451 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003298 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004557 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007066 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004513 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007969 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004135 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003509 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004422 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005368 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003292 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003808 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003647 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004269 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004438 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007771 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006135 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003914 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003596 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004597 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005415 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003573 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003619 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003427 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007801 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003579 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003245 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003772 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003298 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003451 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005861 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004470 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004557 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007066 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004513 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007969 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004135 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003509 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004422 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005368 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003292 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003808 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003574 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004285 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003997 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005319 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004999 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003194 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005116 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003712 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003574 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004285 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003997 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005319 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005653 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005598 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004999 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003295 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003194 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005116 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8460 %
Double Excitation Contribution (+/-): 0.2290 % / 0.9250 %
||T1||/||T2|| : 9.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.460320 |
| 5 1 | 1 3 | 57 | | 0.844027 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.026637 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.026637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4688509774 12.7580840835
2 0.6967271431 18.9589099817
3 0.7481531778 20.3582835700
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.827819045909933
@@ 6 2 -108.599942880171113
@@ 6 3 -108.548516845484158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7108 %
Double Excitation Contribution : 5.2892 %
||T1||/||T2|| : 4.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.928969 |
| 6 1 | 2 3 | 34 | | -0.271793 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.069154 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.049088 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062018 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108057 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.046541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1525 %
Double Excitation Contribution : 5.8475 %
||T1||/||T2|| : 4.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.957756 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.058690 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.080071 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.078029 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.059020 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049804 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.060951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194064
Printed all double excitations greater than 0.048363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8638 %
Double Excitation Contribution : 4.1362 %
||T1||/||T2|| : 4.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.969476 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042773 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042494 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053592 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046096 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.060431 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043182 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.046854 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.041599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040675
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4166172363 11.3367316851
2 0.6881894508 18.7265875539
3 0.7424869500 20.2040976682
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.880052787033733
@@ 6 2 -108.608480572559671
@@ 6 3 -108.554183073287277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8581 %
Double Excitation Contribution (+/-): 0.2253 % / 0.9165 %
||T1||/||T2|| : 9.3047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.933904 |
| 6 1 | 2 3 | 34 | | -0.328230 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037502 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3480 %
Double Excitation Contribution (+/-): 0.2405 % / 1.4115 %
||T1||/||T2|| : 7.7159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.954471 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.028272 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.038972 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.039454 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.028843 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.025783 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.034234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6575 %
Double Excitation Contribution (+/-): 0.2982 % / 1.0443 %
||T1||/||T2|| : 8.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.966429 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.025033 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027261 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.024169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023173
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4688509774 12.7580840835
2 0.6967271431 18.9589099817
3 0.7481531778 20.3582835700
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.827819045909948
@@ 7 2 -108.599942880170914
@@ 7 3 -108.548516845484144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7108 %
Double Excitation Contribution : 5.2892 %
||T1||/||T2|| : 4.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.928969 |
| 7 1 | 2 3 | 34 | | -0.271793 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108057 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.046541 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062018 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.049088 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.069154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1525 %
Double Excitation Contribution : 5.8475 %
||T1||/||T2|| : 4.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.957756 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.059020 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.078029 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.080071 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.058690 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049804 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.060951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194064
Printed all double excitations greater than 0.048363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8638 %
Double Excitation Contribution : 4.1362 %
||T1||/||T2|| : 4.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.969476 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042773 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.042494 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.060431 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043182 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.046854 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.041599 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046096 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040675
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4166172363 11.3367316851
2 0.6881894508 18.7265875539
3 0.7424869500 20.2040976682
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.880052787033748
@@ 7 2 -108.608480572559486
@@ 7 3 -108.554183073287220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8581 %
Double Excitation Contribution (+/-): 0.2253 % / 0.9165 %
||T1||/||T2|| : 9.3047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.933904 |
| 7 1 | 2 3 | 34 | | -0.328230 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026393 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3480 %
Double Excitation Contribution (+/-): 0.2405 % / 1.4115 %
||T1||/||T2|| : 7.7159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.954471 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.028843 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.039454 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.038972 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.028272 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.025783 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.034234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6575 %
Double Excitation Contribution (+/-): 0.2982 % / 1.0443 %
||T1||/||T2|| : 8.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.966429 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.025033 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.024169 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023173
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5497134127 14.9584628796
2 0.5608444521 15.2613538678
3 0.9463834992 25.7524050059
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.746956610572468
@@ 8 2 -108.735825571230251
@@ 8 3 -108.350286524149382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5534 %
Double Excitation Contribution : 2.4466 %
||T1||/||T2|| : 6.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.656957 |
| 6 3 | 2 1 | 42 | | -0.231920 |
| 7 2 | 1 1 | 25 | | -0.656957 |
| 7 2 | 2 1 | 26 | | 0.231920 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008288 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007625 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008835 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007354 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006697 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008436 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008031 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.010856 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007555 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008443 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006964 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009842 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014421 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007071 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009842 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008401 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010264 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007487 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008436 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008031 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.010856 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014421 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007071 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009842 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008401 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007555 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008443 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006964 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009842 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010264 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007487 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008835 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007354 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006697 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008288 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007625 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007266 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015523 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012188 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015523 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012188 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007325 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007325 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.007525 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.008008 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008846 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011068 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007171 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007422 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.016123 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007093 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.016123 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007093 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.007510 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.007510 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006511 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006511 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006807 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006807 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.016759 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.008618 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.016759 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.008618 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010955 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006529 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010955 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006529 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008321 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006680 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007266 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015523 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012188 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015523 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012188 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007325 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007325 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.016123 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007093 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.007525 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.007510 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.008008 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008846 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011068 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007171 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007422 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.016123 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007093 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.007510 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.016759 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.008618 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006511 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006807 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006511 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006807 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010955 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006529 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.016759 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.008618 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010955 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006529 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008321 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006680 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008436 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008031 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010747 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009220 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009842 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007379 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006528 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009126 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.006913 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.012371 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.010856 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.009129 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008724 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006799 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010183 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011301 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010264 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.007564 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007487 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011362 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017795 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015198 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009842 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010473 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006372 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007782 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008436 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008031 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017795 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015198 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009841 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010473 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.006913 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.012371 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.010856 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.009129 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008724 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010183 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011301 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010264 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010747 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009220 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009842 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007379 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.007564 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007487 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011362 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006372 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009126 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006799 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007782 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.006257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6162 %
Double Excitation Contribution : 3.3838 %
||T1||/||T2|| : 5.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.659748 |
| 6 3 | 2 1 | 42 | | -0.214396 |
| 7 2 | 1 1 | 25 | | 0.659748 |
| 7 2 | 2 1 | 26 | | -0.214396 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054258 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2374 %
Double Excitation Contribution : 4.7626 %
||T1||/||T2|| : 4.4718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.224130 |
| 6 3 | 2 1 | 42 | | -0.646660 |
| 7 2 | 1 1 | 25 | | 0.224187 |
| 7 2 | 2 1 | 26 | | 0.646839 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.045553 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.045541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043647
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137808203 13.9806873018
2 0.5453706735 14.8402909337
3 0.9330878393 25.3906116964
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.782889202988500
@@ 8 2 -108.751299349811376
@@ 8 3 -108.363582184036588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3685 %
Double Excitation Contribution (+/-): 0.1175 % / 0.5140 %
||T1||/||T2|| : 12.5438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.652505 |
| 6 3 | 2 1 | 42 | | -0.256381 |
| 7 2 | 1 1 | 25 | | 0.652505 |
| 7 2 | 2 1 | 26 | | -0.256381 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003299 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.003868 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003707 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004055 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004200 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.003786 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005232 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004261 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003192 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005653 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.003786 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005232 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005597 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004261 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003192 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004200 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003868 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003295 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003707 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004055 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003299 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003648 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007771 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006135 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004268 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004438 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003914 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.003595 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004598 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005415 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003572 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003619 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007801 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003579 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003423 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.003773 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003242 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005859 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004468 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003298 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003451 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004557 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007066 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004513 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003194 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003510 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004422 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007970 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004136 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005368 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003292 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003808 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003648 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004268 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004438 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007771 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006135 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003914 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007801 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003579 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.003595 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.003773 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004598 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005415 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003573 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003619 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003423 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003242 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007970 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004136 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003298 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003451 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005368 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003292 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005859 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004468 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004557 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007066 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004513 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003194 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003510 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004422 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003808 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003574 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004285 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003645 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003997 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005132 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004333 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004998 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003522 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004229 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.003403 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003283 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005748 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005320 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004422 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003551 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004000 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004533 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005340 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005116 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003705 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003712 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003517 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005621 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009629 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005943 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.003492 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004188 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003811 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003574 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004285 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003645 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003997 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009629 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005943 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.003492 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004188 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.003403 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003283 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005748 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005320 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004422 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003551 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004000 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004533 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005340 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005116 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005653 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005132 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004333 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005597 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004998 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003522 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003705 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003712 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003517 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005621 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004229 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003295 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9990 %
Double Excitation Contribution (+/-): 0.1450 % / 0.8559 %
||T1||/||T2|| : 9.9450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.661021 |
| 6 3 | 2 1 | 42 | | 0.235706 |
| 7 2 | 1 1 | 25 | | 0.661021 |
| 7 2 | 2 1 | 26 | | -0.235706 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027489 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4729 %
Double Excitation Contribution (+/-): 0.2692 % / 1.2579 %
||T1||/||T2|| : 8.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.255900 |
| 6 3 | 2 1 | 42 | | 0.645740 |
| 7 2 | 1 1 | 25 | | 0.255903 |
| 7 2 | 2 1 | 26 | | 0.645749 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.025441 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.025441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024715
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.2966700233200186
Iter. 1: Coupled cluster CC3 energy : -109.3120643702495585
Iter. 2: Coupled cluster CC3 energy : -109.3116243600917556
Iter. 3: Coupled cluster CC3 energy : -109.3120001629054912
Iter. 4: Coupled cluster CC3 energy : -109.3120077693647403
Iter. 5: Coupled cluster CC3 energy : -109.3120080892118295
Iter. 6: Coupled cluster CC3 energy : -109.3120085564057433
Iter. 7: Coupled cluster CC3 energy : -109.3120089432692765
Iter. 8: Coupled cluster CC3 energy : -109.3120089402492425
CC3 energy converged to within 0.10D-07 is -109.312008940249
Final 2-norm of the CC vector function: 1.25671408D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2966700233
Total CC3 energy: -109.3120089402
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.725425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6162277433 16.7684098830
2 0.6744942966 18.3539234522
3 0.7215582996 19.6346001195
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.695781196978800
@@ 1 2 -108.637514643648913
@@ 1 3 -108.590450640677744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9968 %
Double Excitation Contribution : 7.0032 %
||T1||/||T2|| : 3.6441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071870 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087744 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062908 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087744 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4448 %
Double Excitation Contribution : 6.5552 %
||T1||/||T2|| : 3.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.492125 |
| 2 2 | 1 1 | 82 | | 0.219081 |
| 3 3 | 1 1 | 97 | | 0.219081 |
| 5 5 | 1 2 | 140 | | 0.760482 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069739 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051227 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066950 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193334
Printed all double excitations greater than 0.051206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5531 %
Double Excitation Contribution : 8.4469 %
||T1||/||T2|| : 3.2922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.768266 |
| 5 5 | 1 2 | 140 | | 0.540479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072951 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.081355 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.081355 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081045 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616223 16.768286
2 0.674494 18.353916
3 0.721554 19.634478
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.590455138454445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9968 %
Double Excitation Contribution : 7.0032 %
||T1||/||T2|| : 3.6441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071870 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087745 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062908 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087745 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4448 %
Double Excitation Contribution : 6.5552 %
||T1||/||T2|| : 3.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.492102 |
| 2 2 | 1 1 | 82 | | 0.219082 |
| 3 3 | 1 1 | 97 | | 0.219082 |
| 5 5 | 1 2 | 140 | | 0.760492 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069742 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051226 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066951 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193334
Printed all double excitations greater than 0.051206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5532 %
Double Excitation Contribution : 8.4468 %
||T1||/||T2|| : 3.2922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.768284 |
| 5 5 | 1 2 | 140 | | 0.540455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072953 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.081352 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.081352 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081046 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616260 16.769296
2 0.674531 18.354933
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.637477531103542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0301 %
Double Excitation Contribution : 6.9699 %
||T1||/||T2|| : 3.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071531 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087473 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062804 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087473 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4717 %
Double Excitation Contribution : 6.5283 %
||T1||/||T2|| : 3.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.492110 |
| 2 2 | 1 1 | 82 | | 0.218995 |
| 3 3 | 1 1 | 97 | | 0.218995 |
| 5 5 | 1 2 | 140 | | 0.760687 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069521 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051103 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066715 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193361
Printed all double excitations greater than 0.051101
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616299 16.770348
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.695709970340275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0668 %
Double Excitation Contribution : 6.9332 %
||T1||/||T2|| : 3.6638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071165 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087174 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062687 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087174 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192942
Printed all double excitations greater than 0.052662
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.719366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5649245635 15.3723793464
2 0.6501103767 17.6904032385
3 0.7154472139 19.4683090180
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.747084376772605
@@ 1 2 -108.661898563576543
@@ 1 3 -108.596561726398633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.4241 % / 1.1604 %
||T1||/||T2|| : 7.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.928047 |
| 5 5 | 1 2 | 140 | | -0.286397 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037587 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027686 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037587 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0475 %
Double Excitation Contribution (+/-): 0.3518 % / 1.6007 %
||T1||/||T2|| : 7.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.214717 |
| 1 1 | 2 3 | 56 | | -0.623864 |
| 5 5 | 1 2 | 140 | | 0.724888 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033398 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031995 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5539 %
Double Excitation Contribution (+/-): 0.5664 % / 1.8796 %
||T1||/||T2|| : 6.3152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.212698 |
| 1 1 | 2 3 | 56 | | 0.652792 |
| 2 2 | 1 1 | 82 | | -0.357768 |
| 3 3 | 1 1 | 97 | | -0.357768 |
| 5 5 | 1 2 | 140 | | 0.480073 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.040499 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.040499 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032366 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.031280
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564919 15.372215
2 0.650101 17.690151
3 0.715434 19.467941
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.596575236949562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.4241 % / 1.1605 %
||T1||/||T2|| : 7.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.928062 |
| 5 5 | 1 2 | 140 | | -0.286353 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037589 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027687 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037589 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0475 %
Double Excitation Contribution (+/-): 0.3518 % / 1.6007 %
||T1||/||T2|| : 7.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.214683 |
| 1 1 | 2 3 | 56 | | -0.623827 |
| 5 5 | 1 2 | 140 | | 0.724930 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033399 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031997 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5540 %
Double Excitation Contribution (+/-): 0.5664 % / 1.8796 %
||T1||/||T2|| : 6.3153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.212668 |
| 1 1 | 2 3 | 56 | | 0.652833 |
| 2 2 | 1 1 | 82 | | -0.357769 |
| 3 3 | 1 1 | 97 | | -0.357769 |
| 5 5 | 1 2 | 140 | | 0.480029 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.040496 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.040496 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032368 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.031279
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564961 15.373374
2 0.650130 17.690940
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.661878841638753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4233 %
Double Excitation Contribution (+/-): 0.4216 % / 1.1551 %
||T1||/||T2|| : 7.9010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.928144 |
| 5 5 | 1 2 | 140 | | -0.286250 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037468 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027642 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037468 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0594 %
Double Excitation Contribution (+/-): 0.3495 % / 1.5910 %
||T1||/||T2|| : 7.1085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.214776 |
| 1 1 | 2 3 | 56 | | -0.623778 |
| 5 5 | 1 2 | 140 | | 0.725030 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033202 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031856 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027861
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565013 15.374778
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.746996244378437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4331 %
Double Excitation Contribution (+/-): 0.4186 % / 1.1482 %
||T1||/||T2|| : 7.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.928224 |
| 5 5 | 1 2 | 140 | | -0.286136 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037313 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027579 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037313 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025035
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.711255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5604412907 15.2503832894
2 0.6357359867 17.2992561909
3 0.7038291633 19.1521657815
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.751567649509781
@@ 2 2 -108.676272953522840
@@ 2 3 -108.608179776922626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0441 %
Double Excitation Contribution : 9.9559 %
||T1||/||T2|| : 3.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.914105 |
| 6 5 | 2 2 | 98 | | -0.215681 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169567 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086878 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106779 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068293 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069498 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3142 %
Double Excitation Contribution : 6.6858 %
||T1||/||T2|| : 3.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.956820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092539 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082608 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060442 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084818 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0325 %
Double Excitation Contribution : 4.9675 %
||T1||/||T2|| : 4.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.959524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045844 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.054296 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.071997 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054574 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.051442 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044576
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.703829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560453 15.250690
2 0.635741 17.299382
3 0.703849 19.152705
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.608159958493886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0490 %
Double Excitation Contribution : 9.9510 %
||T1||/||T2|| : 3.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.914132 |
| 6 5 | 2 2 | 98 | | -0.215676 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169517 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086864 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106738 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068277 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069488 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189788
Printed all double excitations greater than 0.063090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3182 %
Double Excitation Contribution : 6.6818 %
||T1||/||T2|| : 3.7371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.956841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092493 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082581 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060431 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084789 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193203
Printed all double excitations greater than 0.051698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0351 %
Double Excitation Contribution : 4.9649 %
||T1||/||T2|| : 4.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.959536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045824 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.054275 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.071969 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054550 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.051424 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044564
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560539 15.253040
2 0.635772 17.300239
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.676236828568065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1080 %
Double Excitation Contribution : 9.8920 %
||T1||/||T2|| : 3.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.914464 |
| 6 5 | 2 2 | 98 | | -0.215649 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.168830 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086663 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106253 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068103 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069282 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.189850
Printed all double excitations greater than 0.062903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3579 %
Double Excitation Contribution : 6.6421 %
||T1||/||T2|| : 3.7491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.957049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092012 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082286 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060315 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084470 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193244
Printed all double excitations greater than 0.051544
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560633 15.255612
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.751375494327704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1699 %
Double Excitation Contribution : 9.8301 %
||T1||/||T2|| : 3.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.914816 |
| 6 5 | 2 2 | 98 | | -0.215592 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.168108 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086440 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.105776 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.067926 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069051 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.189916
Printed all double excitations greater than 0.062706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.700554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4717809170 12.8378117955
2 0.6241425717 16.9837833211
3 0.6940810323 18.8869056422
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.840228023247917
@@ 2 2 -108.687866368521824
@@ 2 3 -108.617927907969687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2903 %
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
||T1||/||T2|| : 7.5822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929297 |
| 6 5 | 2 2 | 98 | | -0.329224 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028203 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026972 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052586 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034244 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
||T1||/||T2|| : 7.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.198158 |
| 2 1 | 1 3 | 31 | | 0.957822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042094 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029502 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041489 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3991 %
Double Excitation Contribution (+/-): 0.3551 % / 1.2458 %
||T1||/||T2|| : 7.8401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.950330 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025955 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027247 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.029201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025305
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471775 12.837638
2 0.624128 16.983377
3 0.694095 18.887297
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.617913535950649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2903 %
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
||T1||/||T2|| : 7.5822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929297 |
| 6 5 | 2 2 | 98 | | -0.329222 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028204 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026972 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052586 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034244 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
||T1||/||T2|| : 7.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.198124 |
| 2 1 | 1 3 | 31 | | 0.957830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042094 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029502 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041489 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3999 %
Double Excitation Contribution (+/-): 0.3549 % / 1.2452 %
||T1||/||T2|| : 7.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.950337 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025946 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027237 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.029192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025299
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471844 12.839540
2 0.624160 16.984267
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.687848582801465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2993 %
Double Excitation Contribution (+/-): 0.2680 % / 1.4327 %
||T1||/||T2|| : 7.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929367 |
| 6 5 | 2 2 | 98 | | -0.329153 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028094 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.026096 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026852 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052356 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034155 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0789 %
Double Excitation Contribution (+/-): 0.4053 % / 1.5158 %
||T1||/||T2|| : 7.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.957926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032156 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041937 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029442 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041333 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.027721
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471970 12.842954
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471970 12.842957
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.840038935273398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3160 %
Double Excitation Contribution (+/-): 0.2658 % / 1.4182 %
||T1||/||T2|| : 7.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929499 |
| 6 5 | 2 2 | 98 | | -0.329016 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027903 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025996 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026649 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.051938 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033983 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025954
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.711255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5604412907 15.2503832894
2 0.6357359867 17.2992561909
3 0.7038291633 19.1521657815
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.751567649509781
@@ 3 2 -108.676272953522499
@@ 3 3 -108.608179776922626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0441 %
Double Excitation Contribution : 9.9559 %
||T1||/||T2|| : 3.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.914105 |
| 7 5 | 2 2 | 98 | | -0.215681 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069498 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106779 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068293 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.169567 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086878 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3142 %
Double Excitation Contribution : 6.6858 %
||T1||/||T2|| : 3.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.956820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092539 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084818 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060790 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082608 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0325 %
Double Excitation Contribution : 4.9675 %
||T1||/||T2|| : 4.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.959524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045844 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.054296 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054574 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.071997 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.051442 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044576
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.703829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560453 15.250690
2 0.635741 17.299382
3 0.703849 19.152705
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.608159958493886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0490 %
Double Excitation Contribution : 9.9510 %
||T1||/||T2|| : 3.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.914132 |
| 7 5 | 2 2 | 98 | | -0.215676 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069488 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106738 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068277 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.169517 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086864 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189788
Printed all double excitations greater than 0.063090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3182 %
Double Excitation Contribution : 6.6818 %
||T1||/||T2|| : 3.7371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.956841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092493 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084789 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060778 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082581 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193203
Printed all double excitations greater than 0.051698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0351 %
Double Excitation Contribution : 4.9649 %
||T1||/||T2|| : 4.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.959536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045824 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.054275 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054550 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.071969 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.051424 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044564
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560539 15.253040
2 0.635772 17.300239
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.676236828567724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1080 %
Double Excitation Contribution : 9.8920 %
||T1||/||T2|| : 3.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.914464 |
| 7 5 | 2 2 | 98 | | -0.215649 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069282 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106253 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068103 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.168830 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086663 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.189850
Printed all double excitations greater than 0.062903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3579 %
Double Excitation Contribution : 6.6421 %
||T1||/||T2|| : 3.7491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.957049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092012 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084470 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060653 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082286 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193244
Printed all double excitations greater than 0.051544
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560633 15.255612
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.751375494327704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1699 %
Double Excitation Contribution : 9.8301 %
||T1||/||T2|| : 3.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.914816 |
| 7 5 | 2 2 | 98 | | -0.215592 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069051 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.105776 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.067926 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.168108 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086440 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.189916
Printed all double excitations greater than 0.062706
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.700554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4717809170 12.8378117955
2 0.6241425717 16.9837833211
3 0.6940810323 18.8869056422
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.840228023247931
@@ 3 2 -108.687866368521526
@@ 3 3 -108.617927907969673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2903 %
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
||T1||/||T2|| : 7.5822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929297 |
| 7 5 | 2 2 | 98 | | -0.329224 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052586 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034244 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028203 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030440 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
||T1||/||T2|| : 7.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.198158 |
| 3 1 | 1 3 | 31 | | 0.957822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041489 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029826 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.042094 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3991 %
Double Excitation Contribution (+/-): 0.3551 % / 1.2458 %
||T1||/||T2|| : 7.8401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.950330 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027247 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025955 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.029201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025305
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471775 12.837638
2 0.624128 16.983377
3 0.694095 18.887297
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.617913535950649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2903 %
Double Excitation Contribution (+/-): 0.2693 % / 1.4405 %
||T1||/||T2|| : 7.5822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929297 |
| 7 5 | 2 2 | 98 | | -0.329222 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052586 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034244 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028204 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030439 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.4079 % / 1.5251 %
||T1||/||T2|| : 7.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.198124 |
| 3 1 | 1 3 | 31 | | 0.957830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041489 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029826 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.042094 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3999 %
Double Excitation Contribution (+/-): 0.3549 % / 1.2452 %
||T1||/||T2|| : 7.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.950337 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027237 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025946 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.029192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025299
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471844 12.839540
2 0.624160 16.984267
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.687848582801152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2993 %
Double Excitation Contribution (+/-): 0.2680 % / 1.4327 %
||T1||/||T2|| : 7.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929367 |
| 7 5 | 2 2 | 98 | | -0.329153 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052356 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034155 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028094 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.026096 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030298 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0789 %
Double Excitation Contribution (+/-): 0.4053 % / 1.5158 %
||T1||/||T2|| : 7.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.957926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032156 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041333 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029766 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041937 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.027721
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471970 12.842954
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471970 12.842957
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.840038935273398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3160 %
Double Excitation Contribution (+/-): 0.2658 % / 1.4182 %
||T1||/||T2|| : 7.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929499 |
| 7 5 | 2 2 | 98 | | -0.329016 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.051938 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033983 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.027903 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025996 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030042 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.971164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7408101544 20.1584697379
2 0.7450040105 20.2725903683
3 0.8947469431 24.3473028406
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.571198785854307
@@ 4 2 -108.567004929726849
@@ 4 3 -108.417261997104319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0734 %
Double Excitation Contribution : 4.9266 %
||T1||/||T2|| : 4.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.685827 |
| 3 2 | 1 1 | 25 | | 0.685827 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047524 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046054 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046054 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0985 %
Double Excitation Contribution : 4.9015 %
||T1||/||T2|| : 4.4048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.686051 |
| 3 2 | 1 1 | 25 | | -0.686051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010133 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010133 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014344 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012403 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.013051 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012312 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014344 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012403 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012312 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021942 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017087 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036760 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022970 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014344 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012312 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012403 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.013051 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014344 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012312 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012403 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015082 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015082 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015082 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015082 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029702 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012675 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021942 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036760 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017087 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022970 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029702 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012675 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010208 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041487 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022898 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010208 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023117 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.035138 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013726 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023679 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011973 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010208 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042974 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014462 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019207 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009161 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042974 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010184 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021616 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042974 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010184 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021616 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.035138 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013726 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023679 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011973 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009161 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042974 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014462 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019207 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.041487 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022898 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010208 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023117 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011490 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009143 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011359 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009901 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.037713 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.024254 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011490 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009143 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008876 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011359 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009901 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.037713 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.024254 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008876 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010962 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010962 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.019086 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014721 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009949 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021656 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014721 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009198 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009949 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.019086 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014721 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021656 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014721 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.008856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7710 %
Double Excitation Contribution : 92.2290 %
||T1||/||T2|| : 0.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.274169 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.426932 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.731082 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.260478 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.260478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.055753
Printed all double excitations greater than 0.192072
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741005 20.163768
2 0.745203 20.277992
3 0.896842 24.404309
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741001 20.163665
2 0.745199 20.277887
3 0.896786 24.402793
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.415222753392570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1063 %
Double Excitation Contribution : 4.8937 %
||T1||/||T2|| : 4.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.685944 |
| 3 2 | 1 1 | 25 | | 0.685944 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047313 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045845 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045845 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1336 %
Double Excitation Contribution : 4.8664 %
||T1||/||T2|| : 4.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.686177 |
| 3 2 | 1 1 | 25 | | -0.686177 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010125 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010125 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014325 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012401 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.013005 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012287 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014325 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012401 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012287 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021905 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017067 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036486 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022850 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014325 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012287 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012401 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.013005 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014325 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012287 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012401 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015047 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015047 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015047 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015047 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029526 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012626 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021905 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036486 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017067 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022850 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029526 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012626 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010180 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041249 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022764 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010180 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023082 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.034961 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013692 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023633 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011963 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010180 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042765 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014446 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019171 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009157 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042765 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010173 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021576 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042765 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010173 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021576 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.034961 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013692 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023633 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011963 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009157 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042765 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014446 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019171 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.041249 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022764 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010180 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023082 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011440 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009121 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011345 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009888 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.037424 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.024121 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011440 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009121 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008870 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011345 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009888 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.037424 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.024121 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008870 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010954 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010954 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.019042 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014702 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009893 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021595 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014702 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009187 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009893 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.019042 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014702 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021595 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014702 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195073
Printed all double excitations greater than 0.008824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1328 %
Double Excitation Contribution : 91.8672 %
||T1||/||T2|| : 0.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.280652 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.427389 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.728272 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.260190 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.260190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.057036
Printed all double excitations greater than 0.191695
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741366 20.173604
2 0.745570 20.287993
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741366 20.173588
2 0.745569 20.287976
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.566439508013204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1649 %
Double Excitation Contribution : 4.8351 %
||T1||/||T2|| : 4.4364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.686152 |
| 3 2 | 1 1 | 25 | | 0.686152 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046945 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045478 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045478 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1960 %
Double Excitation Contribution : 4.8040 %
||T1||/||T2|| : 4.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.686402 |
| 3 2 | 1 1 | 25 | | -0.686402 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010106 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010106 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014286 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012396 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.012922 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012244 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014286 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012396 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012244 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021839 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017033 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036008 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022632 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014286 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012244 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012396 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012922 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014286 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012244 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012396 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.014984 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.014984 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.014984 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.014984 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029208 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012530 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021839 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036008 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017033 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022632 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029208 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012530 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010131 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.040834 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022530 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010131 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023014 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.034654 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013630 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023548 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011944 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010131 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042399 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014416 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019106 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009145 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042399 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010151 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021499 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042399 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010151 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021499 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.034654 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013630 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023548 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011944 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009145 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042399 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014416 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019106 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.040834 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022530 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010131 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023014 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011343 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009078 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011321 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009870 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.036906 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.023875 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011343 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009078 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008857 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011321 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009870 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.036906 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.023875 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008857 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010939 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010939 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.018951 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014668 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009791 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021471 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014668 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009164 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009791 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.018951 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014668 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021471 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014668 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.008767
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741373 20.173778
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.570636228381446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1649 %
Double Excitation Contribution : 4.8351 %
||T1||/||T2|| : 4.4364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.686152 |
| 3 2 | 1 1 | 25 | | 0.686152 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046945 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045478 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045478 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043978
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.974484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7332950957 19.9539745876
2 0.7459775460 20.2990816159
3 0.8764820498 23.8502898090
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.578713844576370
@@ 4 2 -108.566031394261586
@@ 4 3 -108.435526890495211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5508 %
Double Excitation Contribution (+/-): 0.3060 % / 1.1431 %
||T1||/||T2|| : 8.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.696995 |
| 3 2 | 1 1 | 25 | | 0.696995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004833 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004833 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006185 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005428 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007282 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006233 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006147 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005091 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010536 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008385 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016987 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010844 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007282 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006147 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006233 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006185 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005428 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007928 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008473 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007928 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010806 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015224 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006213 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005548 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005091 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010536 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016987 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008385 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010844 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010806 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.015224 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005548 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006213 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014312 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021641 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010540 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011470 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005243 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009554 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011815 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013349 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017976 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005723 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007167 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007625 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012002 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006076 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020181 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007622 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009785 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006692 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018909 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005031 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010526 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010674 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018909 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005031 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010674 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013349 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017976 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005723 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007167 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007625 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012002 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006076 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006692 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020181 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007622 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009785 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014312 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021641 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010540 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011470 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005243 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009554 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011815 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010526 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006418 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005707 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004925 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018252 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011759 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006418 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005707 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004925 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018252 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011759 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005346 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005346 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006859 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007404 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005777 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011922 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007680 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005614 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005050 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005777 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007404 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005614 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006859 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011922 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007680 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4206 %
Double Excitation Contribution (+/-): 0.3228 % / 1.2566 %
||T1||/||T2|| : 7.8939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698007 |
| 3 2 | 1 1 | 25 | | -0.698007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006060 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005127 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005127 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006372 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005563 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006372 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005563 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005597 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011198 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008717 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.018127 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011628 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006372 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005563 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006372 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005563 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008329 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005298 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005298 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006089 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006474 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006089 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011870 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015853 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006479 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005606 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005597 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011198 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.018127 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008717 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011628 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011870 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015853 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005606 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006479 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005275 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014362 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021940 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010373 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011439 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005275 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009549 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011819 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013310 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.018084 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005699 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007177 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007588 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012080 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006120 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005275 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022519 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007776 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010026 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006810 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020479 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011912 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010731 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020479 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010731 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013310 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018084 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005699 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007177 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007588 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012080 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006120 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006810 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022519 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007776 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010026 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014362 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021940 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010373 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011439 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005275 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009549 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011819 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011912 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006471 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005605 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018611 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012256 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006471 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005605 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018611 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012256 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005395 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005395 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007991 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006240 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007035 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005288 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013236 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009645 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005761 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005288 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007035 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006240 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007991 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013236 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009645 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.005027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0130 %
Double Excitation Contribution (+/-): 0.8495 % / 99.1375 %
||T1||/||T2|| : 0.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.007783 |
| 3 2 | 1 1 | 25 | | -0.007783 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.440894 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.751460 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.279491 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.279491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.002282
Printed all double excitations greater than 0.199987
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.876482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733528 19.960309
2 0.746225 20.305824
3 0.879448 23.930987
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733527 19.960286
2 0.746225 20.305802
3 0.879361 23.928623
Converged root to diff. 0.000087 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.432648190437689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5645 %
Double Excitation Contribution (+/-): 0.3031 % / 1.1324 %
||T1||/||T2|| : 8.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697040 |
| 3 2 | 1 1 | 25 | | 0.697040 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004827 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004827 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006173 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005425 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007267 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006230 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006129 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005077 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010511 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008370 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016832 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010774 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007267 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006129 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006230 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006173 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005425 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007899 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008437 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007899 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010703 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015115 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006177 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005505 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005077 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010511 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016832 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008370 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010774 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010703 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.015115 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005505 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006177 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014193 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021481 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010451 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011387 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005223 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009533 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011791 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013241 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017862 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005696 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007145 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007601 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011972 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006068 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020044 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007611 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009760 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006685 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018779 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005023 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010501 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010649 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018779 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005023 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010649 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013241 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017862 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005696 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007145 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007601 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011972 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006068 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006685 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020044 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007611 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009760 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014193 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021481 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010451 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011387 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005223 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009533 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011791 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010501 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006383 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005696 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004915 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018090 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011684 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006383 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005696 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004915 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018090 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011684 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005339 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005339 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006828 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007381 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005733 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011881 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007667 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005568 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005042 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005733 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007381 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005568 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006828 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011881 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007667 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.004792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4355 %
Double Excitation Contribution (+/-): 0.3198 % / 1.2447 %
||T1||/||T2|| : 7.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698059 |
| 3 2 | 1 1 | 25 | | -0.698059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006066 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005122 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005122 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006361 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005560 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006361 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005560 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005583 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011170 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008700 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017967 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011558 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006361 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005560 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006361 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005560 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008272 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005260 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005260 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006080 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006453 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006080 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011774 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015740 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006446 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005561 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005583 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011170 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017967 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008700 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011558 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011774 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015740 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005561 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006446 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005255 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014237 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021773 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010278 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011349 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005255 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009527 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011794 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013195 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017963 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005670 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007153 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007563 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012048 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006113 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005255 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022373 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007765 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009999 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006803 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020340 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011880 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010705 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020340 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010705 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013195 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017963 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005670 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007153 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007563 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012048 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006113 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006803 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022373 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007765 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009999 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014237 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021773 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010278 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011349 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005255 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009527 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011794 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011880 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006436 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005587 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018435 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012175 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006436 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005587 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018435 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012175 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005388 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005388 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007959 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006220 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007022 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005252 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013192 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009627 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005752 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005252 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007022 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006220 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007959 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013192 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009627 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.005003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0119 %
Double Excitation Contribution (+/-): 0.8479 % / 99.1402 %
||T1||/||T2|| : 0.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.007417 |
| 3 2 | 1 1 | 25 | | -0.007417 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.442919 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.749723 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.279659 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.279659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.002181
Printed all double excitations greater than 0.199988
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733820 19.968246
2 0.746542 20.314435
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733819 19.968243
2 0.746542 20.314432
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.565467271631945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5811 %
Double Excitation Contribution (+/-): 0.2996 % / 1.1193 %
||T1||/||T2|| : 8.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697093 |
| 3 2 | 1 1 | 25 | | 0.697093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004818 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004818 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006156 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005423 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007249 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006226 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006109 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005059 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010482 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008353 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016643 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010687 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007249 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006109 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006226 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006156 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005423 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007864 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008394 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007864 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010582 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014979 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006130 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005451 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005059 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010482 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016643 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008353 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010687 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010582 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014979 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005451 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006130 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014051 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021290 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010345 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011288 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005201 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009506 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011761 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013113 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017727 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005665 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007118 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007571 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011933 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006058 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019883 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007596 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009730 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006676 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018626 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005013 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010465 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010616 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018626 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005013 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010616 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013113 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017727 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005665 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007118 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007571 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011933 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006058 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006676 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019883 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007596 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009730 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014051 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021290 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010345 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011288 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005201 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009506 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011761 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010465 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006336 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005685 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004905 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017890 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011589 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006336 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005685 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004905 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017890 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011589 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006792 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007362 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004777 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005679 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011823 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007647 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005513 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005031 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005679 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007362 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004777 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005513 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006792 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011823 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007647 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.004765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.3160 % / 1.2298 %
||T1||/||T2|| : 7.9808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698124 |
| 3 2 | 1 1 | 25 | | -0.698124 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006057 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005108 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005108 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006344 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005559 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006344 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005559 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005562 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011141 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008684 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017748 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011457 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006344 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005559 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006344 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005559 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008200 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005220 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005220 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006069 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006431 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006069 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011637 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015573 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006387 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005500 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005562 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011141 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017748 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008684 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011457 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011637 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015573 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005500 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006387 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005230 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014087 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021578 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010168 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011246 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005230 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009497 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011762 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013063 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017826 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005639 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007128 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007531 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012009 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006103 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005230 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022208 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007749 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009968 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006794 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020186 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011841 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010673 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020186 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010673 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013063 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017826 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005639 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007128 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007531 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012009 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006103 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006794 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022208 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007749 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009968 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014087 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021578 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010168 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011246 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005230 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009497 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011762 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011841 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006378 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005577 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018201 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012058 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006378 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005577 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018201 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012058 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005375 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005375 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007919 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006187 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007006 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005201 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013130 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009603 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005738 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005201 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007006 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006187 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007919 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013130 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009603 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004973
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733845 19.968932
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.578164165187331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5823 %
Double Excitation Contribution (+/-): 0.2993 % / 1.1184 %
||T1||/||T2|| : 8.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697098 |
| 3 2 | 1 1 | 25 | | 0.697098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004819 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004819 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006154 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005423 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007246 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006226 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006106 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005057 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010478 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008352 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016633 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010684 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007246 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006106 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006226 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006154 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005423 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007860 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008389 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007860 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010575 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014969 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006128 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005447 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005057 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010478 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016633 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008352 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010684 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010575 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014969 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005447 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006128 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014042 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021277 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010338 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011281 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005199 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009503 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011758 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013105 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017718 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005661 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007114 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007568 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011931 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006058 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019869 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007595 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009727 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006673 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018612 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005012 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010458 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010612 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018612 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005012 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010612 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013105 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017718 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005661 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007114 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007568 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011931 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006058 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006673 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019869 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007595 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009727 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014042 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021277 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010338 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011281 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005199 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009503 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011758 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010458 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006332 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005683 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004905 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017878 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011584 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006332 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005683 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004905 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017878 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011584 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005333 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005333 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006789 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007360 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004778 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005674 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011817 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007646 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005510 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005030 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005674 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007360 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004778 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005510 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006789 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011817 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007646 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.004763
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.650578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5564266458 15.1411392440
2 0.6059554427 16.4888863667
3 0.6462690230 17.5858746880
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.755582294430241
@@ 5 2 -108.706053497503206
@@ 5 3 -108.665739917243471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9362 %
Double Excitation Contribution : 4.0638 %
||T1||/||T2|| : 4.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.658460 |
| 6 2 | 2 1 | 86 | | -0.210647 |
| 7 3 | 1 1 | 101 | | -0.658460 |
| 7 3 | 2 1 | 102 | | 0.210647 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.066076 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.066076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9470 %
Double Excitation Contribution : 6.0530 %
||T1||/||T2|| : 3.9396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.383253 |
| 5 1 | 1 3 | 57 | | 0.813881 |
| 6 2 | 1 1 | 85 | | -0.229474 |
| 7 3 | 1 1 | 101 | | -0.229474 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078812 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066970 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053602 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049267 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053602 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049267 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7091 %
Double Excitation Contribution : 8.2909 %
||T1||/||T2|| : 3.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.714264 |
| 5 1 | 1 3 | 57 | | -0.458824 |
| 6 2 | 1 1 | 85 | | -0.273610 |
| 7 3 | 1 1 | 101 | | -0.273610 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.063086 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.078124 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.063562 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.063086 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.078124 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.063562 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.089686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057588
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556437 15.141430
2 0.605957 16.488936
3 0.646276 17.586067
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.665732838829172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9362 %
Double Excitation Contribution : 4.0638 %
||T1||/||T2|| : 4.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.658460 |
| 6 2 | 2 1 | 86 | | -0.210647 |
| 7 3 | 1 1 | 101 | | -0.658460 |
| 7 3 | 2 1 | 102 | | 0.210647 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.066076 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.066076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9470 %
Double Excitation Contribution : 6.0530 %
||T1||/||T2|| : 3.9396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.383207 |
| 5 1 | 1 3 | 57 | | 0.813910 |
| 6 2 | 1 1 | 85 | | -0.229459 |
| 7 3 | 1 1 | 101 | | -0.229459 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078811 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066970 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053604 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049269 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053604 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049269 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7122 %
Double Excitation Contribution : 8.2878 %
||T1||/||T2|| : 3.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.714305 |
| 5 1 | 1 3 | 57 | | -0.458796 |
| 6 2 | 1 1 | 85 | | -0.273611 |
| 7 3 | 1 1 | 101 | | -0.273611 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.063067 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.078106 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.063552 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.063067 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.078106 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.063552 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.089657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191533
Printed all double excitations greater than 0.057577
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556547 15.144424
2 0.606005 16.490230
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.706004135422404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9462 %
Double Excitation Contribution : 4.0538 %
||T1||/||T2|| : 4.8650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.658500 |
| 6 2 | 2 1 | 86 | | -0.210638 |
| 7 3 | 1 1 | 101 | | -0.658500 |
| 7 3 | 2 1 | 102 | | 0.210638 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.065881 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.065881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9665 %
Double Excitation Contribution : 6.0335 %
||T1||/||T2|| : 3.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.383242 |
| 5 1 | 1 3 | 57 | | 0.814076 |
| 6 2 | 1 1 | 85 | | -0.229361 |
| 7 3 | 1 1 | 101 | | -0.229361 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078603 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066819 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053488 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049211 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053488 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049211 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193873
Printed all double excitations greater than 0.049126
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556678 15.147991
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556678 15.147983
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.755330793855691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9572 %
Double Excitation Contribution : 4.0428 %
||T1||/||T2|| : 4.8719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.658537 |
| 6 2 | 2 1 | 86 | | -0.210652 |
| 7 3 | 1 1 | 101 | | -0.658537 |
| 7 3 | 2 1 | 102 | | 0.210652 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.065670 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.065670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040214
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.587927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4719557686 12.8425697504
2 0.5123269738 13.9411261240
3 0.5846878511 15.9101657596
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.840053171615793
@@ 5 2 -108.799681966494845
@@ 5 3 -108.727321089135017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5133 %
||T1||/||T2|| : 12.0726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.638882 |
| 6 2 | 2 1 | 86 | | -0.276654 |
| 7 3 | 1 1 | 101 | | 0.638882 |
| 7 3 | 2 1 | 102 | | -0.276654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003622 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003622 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007320 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008943 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006322 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004937 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003542 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005508 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003504 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003672 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004602 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003677 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006069 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004656 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003519 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003737 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011619 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008171 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003453 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003504 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003672 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004937 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003542 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005508 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004602 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003677 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006069 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004656 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003519 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003737 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008171 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003453 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005228 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008943 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008194 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006322 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005238 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011619 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007320 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003842 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003596 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004822 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004036 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004036 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003659 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008205 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006037 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008205 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006037 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004219 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004219 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008691 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003903 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004023 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005094 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005639 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003525 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003597 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003356 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008691 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004023 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003597 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005368 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004215 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004576 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007261 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004699 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008766 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004489 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003865 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003425 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004531 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005572 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003439 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006056 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003441 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008766 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004489 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005572 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003439 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004068 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003659 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008205 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006037 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008205 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006037 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004219 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004219 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003903 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005094 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005639 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003525 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003597 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008691 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003356 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008691 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004023 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004023 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008766 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004489 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005572 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003439 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006056 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003441 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003597 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005368 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004215 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004576 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007261 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004699 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008766 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004489 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003865 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003425 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004531 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005572 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003439 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004068 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003504 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003504 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005228 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008194 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005238 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003842 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003596 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2793 %
Double Excitation Contribution (+/-): 0.1379 % / 0.5829 %
||T1||/||T2|| : 11.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.653634 |
| 6 2 | 2 1 | 86 | | 0.253256 |
| 7 3 | 1 1 | 101 | | 0.653634 |
| 7 3 | 2 1 | 102 | | -0.253256 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007465 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005977 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010439 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006613 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005351 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005883 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003955 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005615 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006102 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003866 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004197 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004171 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003834 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003407 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003875 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004052 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004272 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007030 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004931 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003955 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004418 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012105 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004063 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006362 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003407 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003875 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005351 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005883 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003955 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004197 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004052 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004272 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007030 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004931 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003955 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004418 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004063 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006362 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004171 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007059 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005977 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010439 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006345 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006613 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012105 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007465 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005615 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003525 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006102 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003866 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003834 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008354 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006326 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004602 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004564 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004117 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004063 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003677 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004987 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005832 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003793 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003740 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003956 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003469 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008580 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003659 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004093 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003757 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006688 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004985 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003627 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003500 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005082 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007706 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004856 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008596 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004401 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003807 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004720 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005532 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004057 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004602 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004564 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008354 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006326 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004117 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004063 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003677 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004987 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005832 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003793 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003740 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003956 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003469 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008580 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003659 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004093 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003500 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003627 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003757 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006688 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004985 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005082 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007706 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004856 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008596 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004401 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003807 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004720 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005532 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004057 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003860 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004613 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004136 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005901 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003472 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005112 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003499 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005517 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003860 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004613 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004136 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005901 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007059 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003472 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006345 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005112 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003525 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003499 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005517 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5307 %
Double Excitation Contribution (+/-): 0.2937 % / 1.1756 %
||T1||/||T2|| : 8.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.451599 |
| 5 1 | 1 3 | 57 | | 0.847008 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026721 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031107 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024243
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471958 12.842628
2 0.512330 13.941217
3 0.584684 15.910066
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.727324762753241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5133 %
||T1||/||T2|| : 12.0726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.638881 |
| 6 2 | 2 1 | 86 | | -0.276654 |
| 7 3 | 1 1 | 101 | | 0.638881 |
| 7 3 | 2 1 | 102 | | -0.276654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003622 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003622 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007320 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008943 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006322 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004937 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003542 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005508 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003504 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003672 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004602 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003677 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006069 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004656 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003519 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003737 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011619 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008171 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003453 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003504 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003672 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004937 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003542 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005508 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004602 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003677 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006069 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004656 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003519 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003737 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008171 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003453 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005228 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008943 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008194 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006322 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005238 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011619 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007320 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003842 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003596 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004822 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004036 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003571 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004036 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003571 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003659 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008205 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006037 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008205 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006037 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004219 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004219 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008691 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003903 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004023 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005094 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005639 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003525 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003597 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003356 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008691 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004023 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003597 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005368 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004215 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004576 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007261 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004699 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008766 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004489 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003865 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003425 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004531 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005572 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003439 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006056 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003441 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008766 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004489 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005572 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003439 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004068 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003659 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008205 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006037 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008205 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006037 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004219 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004219 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003903 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005094 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005639 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003525 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003597 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008691 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003356 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008691 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004023 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004023 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008766 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004489 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005572 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003439 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006056 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003441 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003597 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005368 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004215 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004576 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007261 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004699 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008766 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004489 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003865 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003425 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004531 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005572 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003439 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004068 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003504 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003504 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005228 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008194 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005238 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003842 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003596 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2793 %
Double Excitation Contribution (+/-): 0.1379 % / 0.5829 %
||T1||/||T2|| : 11.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.653634 |
| 6 2 | 2 1 | 86 | | 0.253256 |
| 7 3 | 1 1 | 101 | | 0.653634 |
| 7 3 | 2 1 | 102 | | -0.253256 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007465 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005977 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010439 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006613 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005351 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005883 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003955 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005615 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006102 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003866 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004197 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004171 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003834 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003407 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003875 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004052 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004272 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007030 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004931 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003955 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004418 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012105 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004063 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006362 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003407 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003875 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005351 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005883 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003955 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004197 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004052 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004272 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007030 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004931 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003955 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004418 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004063 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006362 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004171 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007059 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005977 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010439 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006345 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006613 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012105 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007465 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005615 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003525 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006102 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003866 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003834 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008354 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006326 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004602 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004564 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004117 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004063 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003677 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004987 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005832 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003793 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003740 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003956 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003469 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008580 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003659 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004093 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003757 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006688 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004985 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003627 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003500 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005082 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007706 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004856 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008596 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004401 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003807 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004720 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005532 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004057 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004602 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004564 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008354 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006326 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004117 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004063 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003677 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004987 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005832 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003793 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003740 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003956 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003469 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008580 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003659 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004093 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003500 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003627 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003757 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006688 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004985 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005082 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007706 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004856 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008596 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004401 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003807 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004720 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005532 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004057 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003860 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004613 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004136 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005901 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003472 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005112 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003499 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005517 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003860 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004613 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004136 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005901 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007059 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003472 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006345 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005112 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003525 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003499 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005517 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5307 %
Double Excitation Contribution (+/-): 0.2937 % / 1.1756 %
||T1||/||T2|| : 8.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.451599 |
| 5 1 | 1 3 | 57 | | 0.847008 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026721 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031107 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024243
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472050 12.845131
2 0.512448 13.944426
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472050 12.845129
2 0.512448 13.944422
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.799560827931401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3201 %
Double Excitation Contribution (+/-): 0.1678 % / 0.5122 %
||T1||/||T2|| : 12.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.638884 |
| 6 2 | 2 1 | 86 | | -0.276646 |
| 7 3 | 1 1 | 101 | | 0.638884 |
| 7 3 | 2 1 | 102 | | -0.276646 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003612 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003612 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007311 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008913 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006312 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004930 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003540 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005496 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003500 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003667 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004580 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003661 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006047 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004649 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003513 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003732 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011587 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008152 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003451 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003500 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003667 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004930 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003540 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005496 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004580 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003661 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006047 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004649 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003513 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003732 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008152 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003451 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005204 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008913 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008184 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006312 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005239 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011587 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007311 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003828 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003594 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004817 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004028 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004028 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003658 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008196 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006035 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008196 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006035 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004216 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004216 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008680 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003894 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004021 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005087 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005633 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003521 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003596 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003351 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008680 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004021 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003582 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005361 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004211 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004568 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007254 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004696 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008757 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004487 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003860 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003422 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004529 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005571 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003438 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006048 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003439 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008757 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004487 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005571 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003438 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004064 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003658 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008196 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006035 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008196 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006035 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004216 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004216 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003894 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005087 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005633 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003521 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003596 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008680 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003351 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008680 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004021 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004021 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008757 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004487 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005571 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003438 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006048 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003439 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003582 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005361 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004211 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004568 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007254 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004696 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008757 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004487 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003860 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003422 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004529 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005571 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003438 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004064 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003500 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003500 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005204 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008184 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005239 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003828 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003594 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2809 %
Double Excitation Contribution (+/-): 0.1375 % / 0.5817 %
||T1||/||T2|| : 11.7496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.653647 |
| 6 2 | 2 1 | 86 | | 0.253235 |
| 7 3 | 1 1 | 101 | | 0.653647 |
| 7 3 | 2 1 | 102 | | -0.253235 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007456 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005947 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010429 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006616 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005334 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005876 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003953 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005601 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006098 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003864 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004186 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004167 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003831 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003519 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004055 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003402 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003870 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004034 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004252 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007006 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004924 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003949 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004413 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012071 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004051 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006345 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003402 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003870 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005334 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005876 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003953 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004186 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004034 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004252 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007006 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004924 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003949 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004413 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004051 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006345 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004167 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003519 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004055 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007032 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005947 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010429 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006334 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006616 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012071 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007456 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005601 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003522 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006098 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003864 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003831 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008346 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006324 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004596 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004563 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004116 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004052 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003669 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004981 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005826 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003789 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003739 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003949 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003461 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008568 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003653 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004090 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003741 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006674 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004978 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003624 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003497 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005073 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007698 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004852 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008588 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004399 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003804 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004717 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005530 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004053 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004596 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004563 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008346 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006324 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004116 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004052 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003669 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004981 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005826 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003789 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003739 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003949 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003461 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008568 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003653 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004090 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003497 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003624 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003741 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006674 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004978 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005073 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007698 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004852 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008588 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004399 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003804 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004717 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005530 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004053 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003856 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004609 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004135 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005892 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003466 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005111 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003495 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005512 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003856 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004609 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004135 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005892 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007032 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003466 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006334 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005111 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003522 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003495 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005512 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003392
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472106 12.846646
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.839903370596403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3213 %
Double Excitation Contribution (+/-): 0.1675 % / 0.5112 %
||T1||/||T2|| : 12.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.638860 |
| 6 2 | 2 1 | 86 | | -0.276684 |
| 7 3 | 1 1 | 101 | | 0.638860 |
| 7 3 | 2 1 | 102 | | -0.276684 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003607 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003607 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007304 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008886 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006304 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004924 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003538 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005488 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003498 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003666 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004562 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003644 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006025 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004641 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003509 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003730 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011558 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008137 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003449 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003498 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003666 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004924 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003538 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005488 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004562 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003644 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006025 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004641 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003509 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003730 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008137 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003449 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005180 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008886 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008178 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006304 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005241 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011558 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007304 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003823 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003592 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004814 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004024 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004024 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003658 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008189 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006033 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008189 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006033 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004213 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004213 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008667 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003605 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003884 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004017 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005080 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005627 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003518 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003595 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003343 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008667 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003605 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004017 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003567 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005349 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004204 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004560 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007245 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004692 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008749 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004484 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003856 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003420 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004525 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005569 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003438 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006045 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003439 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008749 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004484 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005569 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003438 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003658 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008189 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006033 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008189 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006033 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004213 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004213 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003884 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005080 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005627 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003518 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003595 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008667 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003605 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003343 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008667 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003605 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004017 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004017 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008749 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004484 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005569 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003438 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006045 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003439 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003567 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005349 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004204 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004560 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007245 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004692 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008749 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004484 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003856 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003420 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004525 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005569 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003438 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003498 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003498 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005180 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008178 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005241 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003823 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003592 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.003295
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.748153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4665888943 12.6965296701
2 0.6948662855 18.9082734699
3 0.7403383479 20.1456312314
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.845420045978003
@@ 6 2 -108.617142654726820
@@ 6 3 -108.571670592301672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2643 %
Double Excitation Contribution : 6.7357 %
||T1||/||T2|| : 3.7211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.922232 |
| 6 1 | 2 3 | 34 | | -0.268421 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082045 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055905 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070287 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126558 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193147
Printed all double excitations greater than 0.051906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2508 %
Double Excitation Contribution : 7.7492 %
||T1||/||T2|| : 3.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.947979 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066850 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097765 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094483 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067844 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059053 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6407 %
Double Excitation Contribution : 5.3593 %
||T1||/||T2|| : 4.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.963424 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052527 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063823 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056582 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.070101 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047425 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.056134 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.049959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046300
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466596 12.696732
2 0.694872 18.908424
3 0.740359 20.146198
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.571649751761228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2673 %
Double Excitation Contribution : 6.7327 %
||T1||/||T2|| : 3.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.922249 |
| 6 1 | 2 3 | 34 | | -0.268418 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082017 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055894 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070276 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126527 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2557 %
Double Excitation Contribution : 7.7443 %
||T1||/||T2|| : 3.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.948008 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066836 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097725 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094443 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067829 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059013 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192100
Printed all double excitations greater than 0.055657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6441 %
Double Excitation Contribution : 5.3559 %
||T1||/||T2|| : 4.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.963440 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051922 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052505 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063792 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056553 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.070071 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047415 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.056104 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.049933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046286
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466630 12.697653
2 0.694893 18.909013
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.617115465934205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2884 %
Double Excitation Contribution : 6.7116 %
||T1||/||T2|| : 3.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.922362 |
| 6 1 | 2 3 | 34 | | -0.268418 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.081819 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055815 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070186 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126260 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2894 %
Double Excitation Contribution : 7.7106 %
||T1||/||T2|| : 3.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.948194 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066730 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097414 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094159 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067713 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058826 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192135
Printed all double excitations greater than 0.055536
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466809 12.702515
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466809 12.702513
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.845200145456147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3832 %
Double Excitation Contribution : 6.6168 %
||T1||/||T2|| : 3.7567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.922871 |
| 6 1 | 2 3 | 34 | | -0.268408 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.080966 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055453 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.069761 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125074 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.051446
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.742487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4146652958 11.2836166820
2 0.6866222134 18.6839408571
3 0.7353752216 20.0105776928
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.897343644470823
@@ 6 2 -108.625386726805033
@@ 6 3 -108.576633718673520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.932762 |
| 6 1 | 2 3 | 34 | | -0.327265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044447 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030151 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024125 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8227 %
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
||T1||/||T2|| : 6.7029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.949391 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032131 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047300 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047560 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.033002 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031980 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.041130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2252 %
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
||T1||/||T2|| : 7.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.963426 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031026 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032608 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028283 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026645
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414660 11.283485
2 0.686606 18.683490
3 0.735373 20.010514
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.576636066700516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.932763 |
| 6 1 | 2 3 | 34 | | -0.327263 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044447 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030151 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024125 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8227 %
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
||T1||/||T2|| : 6.7029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.949405 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032132 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047300 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047560 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.033002 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031981 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.041131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2252 %
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
||T1||/||T2|| : 7.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.963438 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031026 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032608 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028283 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026644
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414713 11.284926
2 0.686642 18.684476
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.625367063939123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5810 %
Double Excitation Contribution (+/-): 0.2773 % / 1.1417 %
||T1||/||T2|| : 8.3349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.932803 |
| 6 1 | 2 3 | 34 | | -0.327221 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044340 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030106 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024071 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8335 %
Double Excitation Contribution (+/-): 0.3047 % / 1.8618 %
||T1||/||T2|| : 6.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.949493 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032076 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047137 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047403 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032942 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031872 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029438
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414955 11.291490
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414955 11.291493
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.897054185564429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6016 %
Double Excitation Contribution (+/-): 0.2737 % / 1.1247 %
||T1||/||T2|| : 8.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.932971 |
| 6 1 | 2 3 | 34 | | -0.327062 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.043843 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.029887 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023834 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023650
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.748153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4665888943 12.6965296701
2 0.6948662855 18.9082734699
3 0.7403383479 20.1456312314
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.845420045978017
@@ 7 2 -108.617142654726479
@@ 7 3 -108.571670592301757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2643 %
Double Excitation Contribution : 6.7357 %
||T1||/||T2|| : 3.7211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.922232 |
| 7 1 | 2 3 | 34 | | -0.268421 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126558 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053640 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070287 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055905 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193147
Printed all double excitations greater than 0.051906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2508 %
Double Excitation Contribution : 7.7492 %
||T1||/||T2|| : 3.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.947979 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067844 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094483 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097765 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066850 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059053 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6407 %
Double Excitation Contribution : 5.3593 %
||T1||/||T2|| : 4.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.963424 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052527 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.070101 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047425 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.056134 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.049959 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056582 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046300
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466596 12.696732
2 0.694872 18.908424
3 0.740359 20.146198
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.571649751761214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2673 %
Double Excitation Contribution : 6.7327 %
||T1||/||T2|| : 3.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.922249 |
| 7 1 | 2 3 | 34 | | -0.268418 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126527 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053633 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070276 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055894 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2557 %
Double Excitation Contribution : 7.7443 %
||T1||/||T2|| : 3.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.948008 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067829 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094443 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097725 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066836 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059013 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192100
Printed all double excitations greater than 0.055657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6441 %
Double Excitation Contribution : 5.3559 %
||T1||/||T2|| : 4.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.963440 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051922 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052505 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.070071 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047415 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.056104 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.049933 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056553 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046286
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466630 12.697653
2 0.694893 18.909013
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.617115465933878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2884 %
Double Excitation Contribution : 6.7116 %
||T1||/||T2|| : 3.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.922362 |
| 7 1 | 2 3 | 34 | | -0.268418 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126260 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053551 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070186 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055815 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.081819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2894 %
Double Excitation Contribution : 7.7106 %
||T1||/||T2|| : 3.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.948194 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067713 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094159 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097414 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066730 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058826 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192135
Printed all double excitations greater than 0.055536
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466809 12.702515
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466809 12.702513
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.845200145456147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3832 %
Double Excitation Contribution : 6.6168 %
||T1||/||T2|| : 3.7567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.922871 |
| 7 1 | 2 3 | 34 | | -0.268408 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125074 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053186 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.069761 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055453 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.080966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.051446
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.742487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4146652958 11.2836166820
2 0.6866222134 18.6839408571
3 0.7353752216 20.0105776928
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.897343644470823
@@ 7 2 -108.625386726804734
@@ 7 3 -108.576633718673506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.932762 |
| 7 1 | 2 3 | 34 | | -0.327265 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024125 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030151 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024374 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8227 %
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
||T1||/||T2|| : 6.7029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.949391 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.033002 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047560 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047300 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032131 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031980 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.041130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2252 %
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
||T1||/||T2|| : 7.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.963426 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031026 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028871 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028283 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026645
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414660 11.283485
2 0.686606 18.683490
3 0.735373 20.010514
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.576636066700502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.2781 % / 1.1455 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.932763 |
| 7 1 | 2 3 | 34 | | -0.327263 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024125 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030151 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024374 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8227 %
Double Excitation Contribution (+/-): 0.3063 % / 1.8710 %
||T1||/||T2|| : 6.7029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.949405 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.033002 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047560 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047300 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032132 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031981 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.041131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2252 %
Double Excitation Contribution (+/-): 0.3987 % / 1.3761 %
||T1||/||T2|| : 7.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.963438 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031026 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028871 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028283 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026644
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414713 11.284926
2 0.686642 18.684476
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.625367063938825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5810 %
Double Excitation Contribution (+/-): 0.2773 % / 1.1417 %
||T1||/||T2|| : 8.3349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.932803 |
| 7 1 | 2 3 | 34 | | -0.327221 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024071 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030106 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024311 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8335 %
Double Excitation Contribution (+/-): 0.3047 % / 1.8618 %
||T1||/||T2|| : 6.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.949493 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032942 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047403 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047137 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032076 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031872 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029438
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414955 11.291490
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414955 11.291493
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.897054185564443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6016 %
Double Excitation Contribution (+/-): 0.2737 % / 1.1247 %
||T1||/||T2|| : 8.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.932971 |
| 7 1 | 2 3 | 34 | | -0.327062 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023834 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.029887 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024019 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.043843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023650
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.946383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5458476825 14.8532710091
2 0.5555319014 15.1167920089
3 0.9380697338 25.5261759420
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.766161257731625
@@ 8 2 -108.756477038887198
@@ 8 3 -108.373939206455404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2312 %
Double Excitation Contribution : 2.7688 %
||T1||/||T2|| : 5.9259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.657108 |
| 6 3 | 2 1 | 42 | | -0.228324 |
| 7 2 | 1 1 | 25 | | -0.657107 |
| 7 2 | 2 1 | 26 | | 0.228324 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008574 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007721 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009313 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007514 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006824 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009019 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008283 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012004 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007446 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008951 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006855 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010044 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015519 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007240 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010044 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008549 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010955 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007704 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009019 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008283 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012004 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015519 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007240 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010044 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008549 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007446 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008951 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006855 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010044 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010955 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007704 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009313 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007514 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006824 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008574 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007721 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007431 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016657 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012537 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016657 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012537 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007641 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007641 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008643 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009507 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009758 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.012021 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007802 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007650 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017813 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007207 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017813 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007207 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008143 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008143 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006888 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006888 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007143 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007143 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018044 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009132 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018044 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009132 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011263 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006689 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011263 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006689 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008875 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006812 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007431 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016657 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012537 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016657 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012537 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007641 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007641 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017813 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007207 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008643 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008143 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009507 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009758 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.012021 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007802 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007650 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017813 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007207 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008143 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018044 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009132 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006888 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007143 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006888 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007143 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011263 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006689 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018044 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009132 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011263 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006689 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008875 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006812 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009019 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008283 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014505 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009639 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006902 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010044 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007161 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006710 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009828 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008337 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015600 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012004 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010324 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009753 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006917 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012463 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012677 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010955 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008125 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007704 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012983 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021925 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016207 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010044 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010412 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006695 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008577 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009019 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008283 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021925 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016207 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010044 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010412 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008337 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015600 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012004 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010324 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009753 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012463 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012677 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010955 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014505 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009639 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006902 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010044 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007161 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008125 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007704 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012983 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006695 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009828 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006917 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008577 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.006656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8587 %
Double Excitation Contribution : 4.1413 %
||T1||/||T2|| : 4.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.658213 |
| 6 3 | 2 1 | 42 | | -0.210504 |
| 7 2 | 1 1 | 25 | | 0.658213 |
| 7 2 | 2 1 | 26 | | -0.210504 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067607 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2380 %
Double Excitation Contribution : 6.7620 %
||T1||/||T2|| : 3.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.217371 |
| 6 3 | 2 1 | 42 | | -0.641262 |
| 7 2 | 1 1 | 25 | | 0.217424 |
| 7 2 | 2 1 | 26 | | 0.641434 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063597 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.063581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193120
Printed all double excitations greater than 0.052008
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545868 14.853836
2 0.555560 15.117553
3 0.938097 25.526918
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.373911938108037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2319 %
Double Excitation Contribution : 2.7681 %
||T1||/||T2|| : 5.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.657109 |
| 6 3 | 2 1 | 42 | | -0.228326 |
| 7 2 | 1 1 | 25 | | -0.657109 |
| 7 2 | 2 1 | 26 | | 0.228326 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008573 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007721 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009313 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007514 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006824 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009018 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008282 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012002 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007446 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008950 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006854 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010044 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015518 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007240 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010044 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008549 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010954 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007703 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009018 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008282 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012002 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015518 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007240 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010044 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008549 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007446 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008950 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006854 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010044 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010954 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007703 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009313 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007514 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006824 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008573 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007721 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007430 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016655 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012537 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016655 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012537 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007642 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007642 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008635 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009506 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009756 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.012020 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007803 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007650 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017811 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007207 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017811 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007207 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008143 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008143 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006888 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006888 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007143 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007143 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018042 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009132 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018042 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009132 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011263 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006689 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011263 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006689 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008873 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006811 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007430 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016655 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012537 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016655 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012537 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007642 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007642 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017811 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007207 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008635 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008143 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009506 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009756 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.012020 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007803 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007650 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017811 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007207 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008143 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018042 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009132 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006888 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007143 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006888 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007143 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011263 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006689 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018042 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009132 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011263 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006689 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008873 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006811 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009018 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008282 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014492 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009638 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006899 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010044 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007162 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006709 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009826 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008333 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015592 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012002 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010322 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009752 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006915 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012456 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012675 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010954 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008124 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007703 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012978 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021910 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016206 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010044 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010413 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006694 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008575 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009018 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008282 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021910 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016206 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010044 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010413 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008333 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015592 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012002 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010322 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009752 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012456 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012675 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010954 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014492 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009638 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006899 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010044 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007162 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008124 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007703 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012978 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006694 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009826 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006915 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008575 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.006655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8608 %
Double Excitation Contribution : 4.1392 %
||T1||/||T2|| : 4.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.658226 |
| 6 3 | 2 1 | 42 | | -0.210490 |
| 7 2 | 1 1 | 25 | | 0.658226 |
| 7 2 | 2 1 | 26 | | -0.210490 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067569 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2447 %
Double Excitation Contribution : 6.7553 %
||T1||/||T2|| : 3.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.217376 |
| 6 3 | 2 1 | 42 | | -0.641287 |
| 7 2 | 1 1 | 25 | | 0.217429 |
| 7 2 | 2 1 | 26 | | 0.641458 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063547 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.063531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193127
Printed all double excitations greater than 0.051982
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546731 14.877303
2 0.556681 15.148065
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546729 14.877249
2 0.556679 15.147994
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.755330393083895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2639 %
Double Excitation Contribution : 2.7361 %
||T1||/||T2|| : 5.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.657180 |
| 6 3 | 2 1 | 42 | | -0.228456 |
| 7 2 | 1 1 | 25 | | -0.657180 |
| 7 2 | 2 1 | 26 | | 0.228456 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008541 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007715 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009291 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007506 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006825 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008975 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008270 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011886 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007435 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008926 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006862 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010031 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015439 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007230 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010031 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008554 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010893 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007687 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008975 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008270 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011886 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015439 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007230 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010031 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008554 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007435 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008926 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006862 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010031 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010893 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007687 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009291 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007506 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006825 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008541 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007715 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007427 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016567 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012522 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016567 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012522 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007626 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007626 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008467 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009310 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009671 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011944 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007736 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007639 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017640 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007203 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017640 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007203 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008095 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008095 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006856 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006856 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007119 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007119 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017932 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009098 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017932 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009098 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011245 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006681 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011245 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006681 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008821 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006807 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007427 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016567 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012522 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016567 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012522 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007626 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007626 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017640 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007203 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008467 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008095 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009310 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009671 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011944 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007736 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007639 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017640 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007203 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008095 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017932 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009098 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006856 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007119 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006856 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007119 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011245 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006681 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017932 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009098 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011245 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006681 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008821 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006807 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008975 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008270 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014060 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009618 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006781 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010031 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007200 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006687 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009711 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008112 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015197 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011886 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010213 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009678 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006896 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012156 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012553 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010893 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008091 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007687 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012774 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021424 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016131 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010031 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010439 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006660 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008464 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008975 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008270 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021424 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016131 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010031 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010439 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008112 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015197 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011886 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010213 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009678 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012156 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012553 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010893 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014060 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009618 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006781 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010031 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007200 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008091 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007687 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012774 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006660 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009711 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006896 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008464 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.006616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9577 %
Double Excitation Contribution : 4.0423 %
||T1||/||T2|| : 4.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.658541 |
| 6 3 | 2 1 | 42 | | -0.210649 |
| 7 2 | 1 1 | 25 | | 0.658541 |
| 7 2 | 2 1 | 26 | | -0.210649 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.065655 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040211
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546746 14.877726
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.765262558565468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2639 %
Double Excitation Contribution : 2.7361 %
||T1||/||T2|| : 5.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.657180 |
| 6 3 | 2 1 | 42 | | -0.228456 |
| 7 2 | 1 1 | 25 | | -0.657180 |
| 7 2 | 2 1 | 26 | | 0.228456 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008541 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007715 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009291 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007506 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006825 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008975 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008270 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011886 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007435 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008926 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006862 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010031 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015439 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007230 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010031 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008554 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010893 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007687 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008975 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008270 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011886 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015439 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007230 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010031 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008554 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007435 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008926 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006862 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010031 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010893 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007687 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009291 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007506 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006825 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008541 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007715 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007427 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016567 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012522 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016567 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012522 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007626 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007626 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008467 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009310 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009671 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011944 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007736 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007639 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017640 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007203 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017640 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007203 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008095 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008095 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006856 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006856 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007119 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007119 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017932 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009098 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017932 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009098 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011245 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006681 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011245 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006681 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008821 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006807 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007427 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016567 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012522 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016567 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012522 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007626 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007626 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017640 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007203 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008467 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008095 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009310 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009671 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011944 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007736 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007639 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017640 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007203 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008095 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017932 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009098 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006856 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007119 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006856 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007119 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011245 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006681 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017932 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009098 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011245 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006681 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008821 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006807 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008975 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008270 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014060 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009618 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006781 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010031 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007200 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006687 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009711 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008112 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015197 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011886 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010213 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009678 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006896 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012156 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012553 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010893 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008091 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007687 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012774 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021424 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016131 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010031 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010439 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006660 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008464 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008975 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008270 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021424 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016131 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010031 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010439 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008112 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015197 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011886 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010213 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009678 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012156 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012553 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010893 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014060 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009618 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006781 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010031 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007200 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008091 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007687 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012774 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006660 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009711 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006896 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008464 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.006616
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.933088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5117202986 13.9246176544
2 0.5399209949 14.6919976350
3 0.9135289199 24.8583864273
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.800288641605505
@@ 8 2 -108.772087945359146
@@ 8 3 -108.398480020313215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2702 %
Double Excitation Contribution (+/-): 0.1401 % / 0.5897 %
||T1||/||T2|| : 11.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.653669 |
| 6 3 | 2 1 | 42 | | -0.253133 |
| 7 2 | 1 1 | 25 | | 0.653669 |
| 7 2 | 2 1 | 26 | | -0.253133 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004176 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003895 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004225 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003427 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004391 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004129 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005620 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004451 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003427 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007228 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004129 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005620 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006399 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004451 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004391 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004176 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003539 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003895 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004225 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003734 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008402 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006335 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004629 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004571 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004131 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004128 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003758 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005025 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005867 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003817 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003746 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008663 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003645 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004000 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003517 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004119 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003692 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003859 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006774 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.005030 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003517 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003639 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005133 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007759 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004880 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003526 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003831 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004738 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008654 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004422 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005543 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004079 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003734 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004629 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004571 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008402 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006335 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004131 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008663 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003645 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004128 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004119 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003758 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005025 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005867 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003817 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003746 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004000 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003517 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003692 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008654 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004422 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003517 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003639 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005543 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003859 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006774 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.005030 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005133 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007759 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004880 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003526 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003831 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004738 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004079 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003882 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004637 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003889 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004143 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006775 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005118 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003455 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004603 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004165 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004400 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007186 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005958 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004976 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003984 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004447 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005463 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005930 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005551 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003970 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003835 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004138 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006453 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011686 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006345 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004128 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004143 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004252 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003882 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004637 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003889 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004143 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011686 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006345 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004128 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004143 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004165 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004400 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007186 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005958 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004976 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003984 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004447 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005463 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005930 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005551 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007228 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006775 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006399 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005118 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003455 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003970 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003835 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004138 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006453 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004603 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003539 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.003417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.1743 % / 1.0745 %
||T1||/||T2|| : 8.8927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.661267 |
| 6 3 | 2 1 | 42 | | 0.232646 |
| 7 2 | 1 1 | 25 | | 0.661267 |
| 7 2 | 2 1 | 26 | | -0.232646 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034708 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8633 %
Double Excitation Contribution (+/-): 0.9655 % / 79.1712 %
||T1||/||T2|| : 0.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.322465 |
| 6 3 | 2 1 | 42 | | -0.177455 |
| 7 2 | 2 1 | 26 | | -0.177417 |
| 8 1 | 1 3 | 17 | | -0.124329 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.557507 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.182502 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.202614 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.557505 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.182501 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.202613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.089137
Printed all double excitations greater than 0.179038
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.913529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511745 13.925277
2 0.539985 14.693739
3 0.914011 24.871500
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.914011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511744 13.925261
2 0.539984 14.693714
3 0.914001 24.871245
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.398007488304998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2703 %
Double Excitation Contribution (+/-): 0.1401 % / 0.5896 %
||T1||/||T2|| : 11.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.653670 |
| 6 3 | 2 1 | 42 | | -0.253128 |
| 7 2 | 1 1 | 25 | | 0.653670 |
| 7 2 | 2 1 | 26 | | -0.253129 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004176 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003895 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004225 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003427 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004391 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004129 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005620 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004451 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003427 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007228 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004129 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005620 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006399 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004451 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004391 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004176 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003539 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003895 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004225 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003734 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008401 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006335 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004629 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004571 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004130 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004126 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003759 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005023 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005867 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003817 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003746 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008662 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003645 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004000 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003517 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004119 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003692 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003858 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006774 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.005029 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003517 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003639 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005132 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007759 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004879 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003527 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003831 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004738 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008653 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004421 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005543 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004078 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003734 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004629 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004571 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008401 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006335 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004130 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008662 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003645 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004126 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004119 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003759 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005023 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005867 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003817 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003746 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004000 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003517 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003692 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008653 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004421 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003517 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003639 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005543 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003858 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006774 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.005029 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005132 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007759 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004879 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003527 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003831 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004738 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004078 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003882 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004637 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003888 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004143 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006775 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005118 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003455 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004602 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004165 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004401 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007184 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005957 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004975 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003984 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004447 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005463 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005930 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005550 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003970 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003835 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004138 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006453 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011685 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006345 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004128 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004143 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004252 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003882 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004637 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003888 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004143 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011685 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006345 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004128 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004143 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004165 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004401 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007184 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005957 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004975 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003984 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004447 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005463 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005930 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005550 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007228 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006775 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006399 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005118 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003455 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003970 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003835 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004138 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006453 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004602 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003539 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.003417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7527 %
Double Excitation Contribution (+/-): 0.1741 % / 1.0732 %
||T1||/||T2|| : 8.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.661275 |
| 6 3 | 2 1 | 42 | | 0.232640 |
| 7 2 | 1 1 | 25 | | 0.661275 |
| 7 2 | 2 1 | 26 | | -0.232640 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034666 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4523 %
Double Excitation Contribution (+/-): 0.9598 % / 78.5879 %
||T1||/||T2|| : 0.5071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.323166 |
| 6 3 | 2 1 | 42 | | -0.183850 |
| 7 2 | 2 1 | 26 | | -0.183876 |
| 8 1 | 1 3 | 17 | | -0.123957 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.555345 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.181637 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.202127 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.555344 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.181638 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.202127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.090448
Printed all double excitations greater than 0.178379
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512405 13.943245
2 0.541081 14.723554
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512404 13.943215
2 0.541079 14.723509
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.770929916743555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2805 %
Double Excitation Contribution (+/-): 0.1376 % / 0.5819 %
||T1||/||T2|| : 11.7464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.653639 |
| 6 3 | 2 1 | 42 | | -0.253251 |
| 7 2 | 1 1 | 25 | | 0.653639 |
| 7 2 | 2 1 | 26 | | -0.253251 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004149 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003886 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004213 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003405 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004383 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004097 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005590 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004437 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003405 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007038 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004097 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005590 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006339 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004437 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004383 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004149 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003523 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003886 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004213 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003731 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008349 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006325 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004600 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004564 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004051 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003674 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004981 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005828 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003790 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003739 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008567 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003641 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003945 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003458 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004087 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003652 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003744 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006669 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004974 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003498 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003626 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005077 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007697 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004852 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003496 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003805 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004717 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008589 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004398 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005530 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004054 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003731 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004600 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004564 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008349 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006325 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008567 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003641 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004051 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004087 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003674 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004981 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005828 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003790 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003739 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003945 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003458 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003652 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008589 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004398 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003498 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003626 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005530 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003744 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006669 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004974 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005077 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007697 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004852 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003496 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003805 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004717 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004054 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003858 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004610 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003873 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004135 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006586 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004584 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005111 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003468 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004545 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004037 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004253 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007008 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005891 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004925 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003952 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004417 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005339 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005878 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005512 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003954 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003826 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006350 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011444 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006312 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004080 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004155 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004192 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003858 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004610 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003873 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004135 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011444 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006312 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004080 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004155 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004037 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004253 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007008 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005891 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004925 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003952 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004417 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005339 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005878 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005512 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007038 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006586 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004584 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006339 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005111 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003468 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003954 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003826 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006350 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004545 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003523 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.003393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7830 %
Double Excitation Contribution (+/-): 0.1711 % / 1.0458 %
||T1||/||T2|| : 9.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.661341 |
| 6 3 | 2 1 | 42 | | 0.232766 |
| 7 2 | 1 1 | 25 | | 0.661341 |
| 7 2 | 2 1 | 26 | | -0.232766 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033654 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512433 13.943999
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.799576407985782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2805 %
Double Excitation Contribution (+/-): 0.1376 % / 0.5819 %
||T1||/||T2|| : 11.7464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.653639 |
| 6 3 | 2 1 | 42 | | -0.253251 |
| 7 2 | 1 1 | 25 | | 0.653639 |
| 7 2 | 2 1 | 26 | | -0.253251 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004149 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003886 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004213 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003405 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004383 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004097 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005590 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004437 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003405 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007038 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004097 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005590 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006339 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004437 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004383 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004149 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003523 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003886 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004213 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003731 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008349 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006325 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004600 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004564 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004051 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003674 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004981 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005828 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003790 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003739 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008567 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003641 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003945 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003458 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004087 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003652 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003744 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006669 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004974 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003498 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003626 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005077 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007697 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004852 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003496 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003805 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004717 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008589 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004398 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005530 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004054 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003731 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004600 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004564 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008349 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006325 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008567 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003641 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004051 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004087 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003674 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004981 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005828 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003790 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003739 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003945 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003458 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003652 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008589 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004398 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003498 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003626 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005530 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003744 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006669 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004974 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005077 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007697 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004852 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003496 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003805 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004717 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004054 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003858 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004610 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003873 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004135 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006586 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004584 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005111 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003468 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004545 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004037 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004253 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007008 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005891 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004925 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003952 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004417 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005339 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005878 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005512 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003954 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003826 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006350 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011444 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006312 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004080 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004155 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004192 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003858 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004610 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003873 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004135 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011444 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006312 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004080 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004155 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004037 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004253 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007008 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005891 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004925 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003952 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004417 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005339 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005878 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005512 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007038 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006586 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004584 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006339 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005111 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003468 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003954 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003826 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006350 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004545 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003523 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.003393
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8507350108
Total MP2 energy: -109.2888833512
Total CC2 energy: -109.2920825910
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6165794 | 16.77798 | 135323.542 | 95.30 |
| ^1Ag | 2 | 0.6792211 | 18.48255 | 149071.804 | 96.04 |
| ^1Ag | 3 | 0.7154294 | 19.46783 | 157018.610 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5678871 | 15.45299 | 124636.817 | 98.84 |
| ^3Ag | 2 | 0.6515145 | 17.72861 | 142990.913 | 98.64 |
| ^3Ag | 3 | 0.7090031 | 19.29296 | 155608.195 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5697649 | 15.50409 | 125048.943 | 95.21 |
| ^1B3u | 2 | 0.6369467 | 17.33220 | 139793.647 | 95.54 |
| ^1B3u | 3 | 0.7163798 | 19.49369 | 157227.197 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4759180 | 12.95039 | 104451.927 | 98.94 |
| ^3B3u | 2 | 0.6256792 | 17.02560 | 137320.705 | 98.60 |
| ^3B3u | 3 | 0.7066247 | 19.22824 | 155086.191 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5697649 | 15.50409 | 125048.943 | 95.21 |
| ^1B2u | 2 | 0.6369467 | 17.33220 | 139793.647 | 95.54 |
| ^1B2u | 3 | 0.7163798 | 19.49369 | 157227.197 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4759180 | 12.95039 | 104451.927 | 98.94 |
| ^3B2u | 2 | 0.6256792 | 17.02560 | 137320.705 | 98.60 |
| ^3B2u | 3 | 0.7066247 | 19.22824 | 155086.191 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7548639 | 20.54089 | 165673.476 | 97.00 |
| ^1B1g | 2 | 0.7594424 | 20.66548 | 166678.335 | 97.10 |
| ^1B1g | 3 | 0.9892363 | 26.91849 | 217112.273 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7468584 | 20.32305 | 163916.479 | 99.10 |
| ^3B1g | 2 | 0.7602940 | 20.68865 | 166865.242 | 99.02 |
| ^3B1g | 3 | 0.9777899 | 26.60702 | 214600.078 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5698804 | 15.50723 | 125074.281 | 97.77 |
| ^1B1u | 2 | 0.6087734 | 16.56557 | 133610.322 | 95.79 |
| ^1B1u | 3 | 0.6466675 | 17.59672 | 141927.113 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4817584 | 13.10931 | 105733.738 | 99.50 |
| ^3B1u | 2 | 0.5209708 | 14.17634 | 114339.869 | 99.47 |
| ^3B1u | 3 | 0.5880323 | 16.00117 | 129058.166 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4704115 | 12.80055 | 103243.396 | 95.94 |
| ^1B2g | 2 | 0.6960591 | 18.94073 | 152767.304 | 95.32 |
| ^1B2g | 3 | 0.7513828 | 20.44617 | 164909.455 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4184727 | 11.38722 | 91844.141 | 99.01 |
| ^3B2g | 2 | 0.6894967 | 18.76216 | 151327.031 | 98.58 |
| ^3B2g | 3 | 0.7458406 | 20.29535 | 163693.086 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4704115 | 12.80055 | 103243.396 | 95.94 |
| ^1B3g | 2 | 0.6960591 | 18.94073 | 152767.304 | 95.32 |
| ^1B3g | 3 | 0.7513828 | 20.44617 | 164909.455 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4184727 | 11.38722 | 91844.141 | 99.01 |
| ^3B3g | 2 | 0.6894967 | 18.76216 | 151327.031 | 98.58 |
| ^3B3g | 3 | 0.7458406 | 20.29535 | 163693.086 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5557020 | 15.12142 | 121962.493 | 98.08 |
| ^1Au | 2 | 0.5698803 | 15.50723 | 125074.273 | 97.77 |
| ^1Au | 3 | 0.9523563 | 25.91493 | 209018.040 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5209695 | 14.17630 | 114339.579 | 99.47 |
| ^3Au | 2 | 0.5555569 | 15.11747 | 121930.638 | 99.30 |
| ^3Au | 3 | 0.9397248 | 25.57121 | 206245.742 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6755031587
2 ^1Ag -108.6128614709
3 ^1Ag -108.5766531548
1 ^3Ag -108.7241954606
2 ^3Ag -108.6405680492
3 ^3Ag -108.5830794815
1 ^1B3u -108.7223176783
2 ^1B3u -108.6551358637
3 ^1B3u -108.5757027631
1 ^3B3u -108.8161645906
2 ^3B3u -108.6664034158
3 ^3B3u -108.5854579065
1 ^1B2u -108.7223176783
2 ^1B2u -108.6551358637
3 ^1B2u -108.5757027631
1 ^3B2u -108.8161645906
2 ^3B2u -108.6664034158
3 ^3B2u -108.5854579065
1 ^1B1g -108.5372186839
2 ^1B1g -108.5326402112
3 ^1B1g -108.3028462798
1 ^3B1g -108.5452241543
2 ^3B1g -108.5317885979
3 ^3B1g -108.3142926817
1 ^1B1u -108.7222022318
2 ^1B1u -108.6833091632
3 ^1B1u -108.6454150762
1 ^3B1u -108.8103242297
2 ^3B1u -108.7711118103
3 ^3B1u -108.7040503145
1 ^1B2g -108.8216710633
2 ^1B2g -108.5960235330
3 ^1B2g -108.5406998223
1 ^3B2g -108.8736098880
2 ^3B2g -108.6025858999
3 ^3B2g -108.5462420078
1 ^1B3g -108.8216710633
2 ^1B3g -108.5960235330
3 ^1B3g -108.5406998223
1 ^3B3g -108.8736098880
2 ^3B3g -108.6025858999
3 ^3B3g -108.5462420078
1 ^1Au -108.7363805799
2 ^1Au -108.7222022666
3 ^1Au -108.3397263181
1 ^3Au -108.7711131304
2 ^3Au -108.7365257208
3 ^3Au -108.3523578383
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2920825910
Total CCSD energy: -109.2966700233
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6205855 | 16.88699 | 136202.768 | 94.69 |
| ^1Ag | 2 | 0.6776464 | 18.43970 | 148726.203 | 94.83 |
| ^1Ag | 3 | 0.7254251 | 19.73982 | 159212.399 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5682102 | 15.46179 | 124707.727 | 98.76 |
| ^3Ag | 2 | 0.6524988 | 17.75540 | 143206.933 | 98.51 |
| ^3Ag | 3 | 0.7193656 | 19.57493 | 157882.506 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5637181 | 15.33955 | 123721.823 | 92.67 |
| ^1B3u | 2 | 0.6391056 | 17.39095 | 140267.475 | 94.85 |
| ^1B3u | 3 | 0.7112551 | 19.35424 | 156102.450 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4725680 | 12.85923 | 103716.692 | 98.67 |
| ^3B3u | 2 | 0.6267693 | 17.05526 | 137559.953 | 98.51 |
| ^3B3u | 3 | 0.7005544 | 19.06305 | 153753.912 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5637181 | 15.33955 | 123721.823 | 92.67 |
| ^1B2u | 2 | 0.6391056 | 17.39095 | 140267.475 | 94.85 |
| ^1B2u | 3 | 0.7112551 | 19.35424 | 156102.450 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4725680 | 12.85923 | 103716.692 | 98.67 |
| ^3B2u | 2 | 0.6267693 | 17.05526 | 137559.953 | 98.51 |
| ^3B2u | 3 | 0.7005544 | 19.06305 | 153753.912 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7480430 | 20.35528 | 164176.451 | 96.16 |
| ^1B1g | 2 | 0.7523812 | 20.47333 | 165128.579 | 96.25 |
| ^1B1g | 3 | 0.9711637 | 26.42671 | 213145.789 | 73.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7400263 | 20.13714 | 162416.995 | 98.90 |
| ^3B1g | 2 | 0.7531543 | 20.49437 | 165298.266 | 98.80 |
| ^3B1g | 3 | 0.9744838 | 26.51705 | 213874.461 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5608445 | 15.26135 | 123091.128 | 96.62 |
| ^1B1u | 2 | 0.6099760 | 16.59829 | 133874.255 | 95.13 |
| ^1B1u | 3 | 0.6505777 | 17.70312 | 142785.304 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4723618 | 12.85362 | 103671.433 | 99.41 |
| ^3B1u | 2 | 0.5137803 | 13.98067 | 112761.750 | 99.37 |
| ^3B1u | 3 | 0.5879269 | 15.99831 | 129035.044 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4688510 | 12.75808 | 102900.894 | 94.71 |
| ^1B2g | 2 | 0.6967271 | 18.95891 | 152913.931 | 94.15 |
| ^1B2g | 3 | 0.7481532 | 20.35828 | 164200.641 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4166172 | 11.33673 | 91436.914 | 98.86 |
| ^3B2g | 2 | 0.6881895 | 18.72659 | 151040.125 | 98.35 |
| ^3B2g | 3 | 0.7424870 | 20.20410 | 162957.048 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4688510 | 12.75808 | 102900.894 | 94.71 |
| ^1B3g | 2 | 0.6967271 | 18.95891 | 152913.931 | 94.15 |
| ^1B3g | 3 | 0.7481532 | 20.35828 | 164200.641 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4166172 | 11.33673 | 91436.914 | 98.86 |
| ^3B3g | 2 | 0.6881895 | 18.72659 | 151040.125 | 98.35 |
| ^3B3g | 3 | 0.7424870 | 20.20410 | 162957.048 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5497134 | 14.95846 | 120648.148 | 97.55 |
| ^1Au | 2 | 0.5608445 | 15.26135 | 123091.128 | 96.62 |
| ^1Au | 3 | 0.9463835 | 25.75241 | 207707.168 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5137808 | 13.98069 | 112761.855 | 99.37 |
| ^3Au | 2 | 0.5453707 | 14.84029 | 119695.026 | 99.00 |
| ^3Au | 3 | 0.9330878 | 25.39061 | 204789.108 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6760845447
2 ^1Ag -108.6190235765
3 ^1Ag -108.5712449505
1 ^3Ag -108.7284598073
2 ^3Ag -108.6441712220
3 ^3Ag -108.5773043877
1 ^1B3u -108.7329519164
2 ^1B3u -108.6575643759
3 ^1B3u -108.5854149188
1 ^3B3u -108.8241020004
2 ^3B3u -108.6699007553
3 ^3B3u -108.5961156451
1 ^1B2u -108.7329519164
2 ^1B2u -108.6575643759
3 ^1B2u -108.5854149188
1 ^3B2u -108.8241020004
2 ^3B2u -108.6699007553
3 ^3B2u -108.5961156451
1 ^1B1g -108.5486270656
2 ^1B1g -108.5442888519
3 ^1B1g -108.3255063436
1 ^3B1g -108.5566437350
2 ^3B1g -108.5435156996
3 ^3B1g -108.3221862693
1 ^1B1u -108.7358255712
2 ^1B1u -108.6866940284
3 ^1B1u -108.6460923011
1 ^3B1u -108.8243082142
2 ^3B1u -108.7828896834
3 ^3B1u -108.7087430991
1 ^1B2g -108.8278190459
2 ^1B2g -108.5999428802
3 ^1B2g -108.5485168455
1 ^3B2g -108.8800527870
2 ^3B2g -108.6084805726
3 ^3B2g -108.5541830733
1 ^1B3g -108.8278190459
2 ^1B3g -108.5999428802
3 ^1B3g -108.5485168455
1 ^3B3g -108.8800527870
2 ^3B3g -108.6084805726
3 ^3B3g -108.5541830733
1 ^1Au -108.7469566106
2 ^1Au -108.7358255712
3 ^1Au -108.3502865241
1 ^3Au -108.7828892030
2 ^3Au -108.7512993498
3 ^3Au -108.3635821840
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2966700233
Total CC3 energy: -109.3120089402
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6162990 | 16.77035 | 135261.988 | 93.07 |
| ^1Ag | 2 | 0.6745314 | 18.35493 | 148042.531 | 93.47 |
| ^1Ag | 3 | 0.7215538 | 19.63448 | 158362.753 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5650127 | 15.37478 | 124005.952 | 98.43 |
| ^3Ag | 2 | 0.6501301 | 17.69094 | 142687.062 | 98.06 |
| ^3Ag | 3 | 0.7154337 | 19.46794 | 157019.547 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5606334 | 15.25561 | 123044.818 | 90.17 |
| ^1B3u | 2 | 0.6357721 | 17.30024 | 139535.849 | 93.36 |
| ^1B3u | 3 | 0.7038490 | 19.15271 | 154476.994 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4719700 | 12.84296 | 103585.442 | 98.32 |
| ^3B3u | 2 | 0.6241604 | 16.98427 | 136987.363 | 98.08 |
| ^3B3u | 3 | 0.6940954 | 18.88730 | 152336.332 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5606334 | 15.25561 | 123044.818 | 90.17 |
| ^1B2u | 2 | 0.6357721 | 17.30024 | 139535.849 | 93.36 |
| ^1B2u | 3 | 0.7038490 | 19.15271 | 154476.994 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4719700 | 12.84296 | 103585.442 | 98.32 |
| ^3B2u | 2 | 0.6241604 | 16.98427 | 136987.363 | 98.08 |
| ^3B2u | 3 | 0.6940954 | 18.88730 | 152336.332 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7413727 | 20.17378 | 162712.501 | 95.16 |
| ^1B1g | 2 | 0.7455694 | 20.28798 | 163633.575 | 95.20 |
| ^1B1g | 3 | 0.8967862 | 24.40279 | 196821.816 | 8.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7338448 | 19.96893 | 161060.310 | 98.58 |
| ^3B1g | 2 | 0.7465417 | 20.31443 | 163846.956 | 98.45 |
| ^3B1g | 3 | 0.8793607 | 23.92862 | 192997.375 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5566781 | 15.14798 | 122176.730 | 95.96 |
| ^1B1u | 2 | 0.6060048 | 16.49023 | 133002.680 | 93.97 |
| ^1B1u | 3 | 0.6462761 | 17.58607 | 141841.208 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4721056 | 12.84665 | 103615.195 | 99.32 |
| ^3B1u | 2 | 0.5124481 | 13.94442 | 112469.360 | 99.28 |
| ^3B1u | 3 | 0.5846842 | 15.91007 | 128323.343 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4668088 | 12.70251 | 102452.687 | 93.38 |
| ^1B2g | 2 | 0.6948935 | 18.90901 | 152511.488 | 92.29 |
| ^1B2g | 3 | 0.7403592 | 20.14620 | 162490.058 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4149548 | 11.29149 | 91072.041 | 98.60 |
| ^3B2g | 2 | 0.6866419 | 18.68448 | 150700.471 | 97.83 |
| ^3B2g | 3 | 0.7353729 | 20.01051 | 161395.689 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4668088 | 12.70251 | 102452.687 | 93.38 |
| ^1B3g | 2 | 0.6948935 | 18.90901 | 152511.488 | 92.29 |
| ^1B3g | 3 | 0.7403592 | 20.14620 | 162490.058 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4149548 | 11.29149 | 91072.041 | 98.60 |
| ^3B3g | 2 | 0.6866419 | 18.68448 | 150700.471 | 97.83 |
| ^3B3g | 3 | 0.7353729 | 20.01051 | 161395.689 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5467464 | 14.87773 | 119996.959 | 97.26 |
| ^1Au | 2 | 0.5566785 | 15.14799 | 122176.818 | 95.96 |
| ^1Au | 3 | 0.9380970 | 25.52692 | 205888.492 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5124325 | 13.94400 | 112465.940 | 99.28 |
| ^3Au | 2 | 0.5410790 | 14.72351 | 118753.118 | 98.78 |
| ^3Au | 3 | 0.9140015 | 24.87124 | 200600.130 | 20.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6957099703
2 ^1Ag -108.6374775311
3 ^1Ag -108.5904551385
1 ^3Ag -108.7469962444
2 ^3Ag -108.6618788416
3 ^3Ag -108.5965752369
1 ^1B3u -108.7513754943
2 ^1B3u -108.6762368286
3 ^1B3u -108.6081599585
1 ^3B3u -108.8400389353
2 ^3B3u -108.6878485828
3 ^3B3u -108.6179135360
1 ^1B2u -108.7513754943
2 ^1B2u -108.6762368286
3 ^1B2u -108.6081599585
1 ^3B2u -108.8400389353
2 ^3B2u -108.6878485828
3 ^3B2u -108.6179135360
1 ^1B1g -108.5706362284
2 ^1B1g -108.5664395080
3 ^1B1g -108.4152227534
1 ^3B1g -108.5781641652
2 ^3B1g -108.5654672716
3 ^3B1g -108.4326481904
1 ^1B1u -108.7553307939
2 ^1B1u -108.7060041354
3 ^1B1u -108.6657328388
1 ^3B1u -108.8399033706
2 ^3B1u -108.7995608279
3 ^3B1u -108.7273247628
1 ^1B2g -108.8452001455
2 ^1B2g -108.6171154659
3 ^1B2g -108.5716497518
1 ^3B2g -108.8970541856
2 ^3B2g -108.6253670639
3 ^3B2g -108.5766360667
1 ^1B3g -108.8452001455
2 ^1B3g -108.6171154659
3 ^1B3g -108.5716497518
1 ^3B3g -108.8970541856
2 ^3B3g -108.6253670639
3 ^3B3g -108.5766360667
1 ^1Au -108.7652625586
2 ^1Au -108.7553303931
3 ^1Au -108.3739119381
1 ^3Au -108.7995764080
2 ^3Au -108.7709299167
3 ^3Au -108.3980074883
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 70655.875 17779.023
Date and time (Linux) : Fri Jan 24 23:32:57 2020
Host name : nazare051.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 hours 37 minutes 39 seconds
Total wall time used in DALTON: 4 hours 56 minutes 20 seconds
Date and time (Linux) : Fri Jan 24 23:32:57 2020
Host name : nazare051.cluster
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